Ticket #15873: ERRADO.out

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1
2 *****************
3 * O R C A *
4 *****************
5
6 #,
7 ###
8 ####
9 #####
10 ######
11 ########,
12 ,,################,,,,,
13 ,,#################################,,
14 ,,##########################################,,
15 ,#########################################, ''#####,
16 ,#############################################,, '####,
17 ,##################################################,,,,####,
18 ,###########'''' ''''###############################
19 ,#####'' ,,,,##########,,,, '''####''' '####
20 ,##' ,,,,###########################,,, '##
21 ' ,,###'''' '''############,,,
22 ,,##'' '''############,,,, ,,,,,,###''
23 ,#'' '''#######################'''
24 ' ''''####''''
25 ,#######, #######, ,#######, ##
26 ,#' '#, ## ## ,#' '#, #''# ###### ,####,
27 ## ## ## ,#' ## #' '# # #' '#
28 ## ## ####### ## ,######, #####, # #
29 '#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
30 '#######' ## ## '#######' #' '# #####' # '####'
31
32
33
34 #######################################################
35 # -***- #
36 # Department of theory and spectroscopy #
37 # Directorship and core code : Frank Neese #
38 # Max Planck Institute fuer Kohlenforschung #
39 # Kaiser Wilhelm Platz 1 #
40 # D-45470 Muelheim/Ruhr #
41 # Germany #
42 # #
43 # All rights reserved #
44 # -***- #
45 #######################################################
46
47
48 Program Version 5.0.4 - RELEASE -
49
50
51 With contributions from (in alphabetic order):
52 Daniel Aravena : Magnetic Suceptibility
53 Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
54 Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
55 Ute Becker : Parallelization
56 Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
57 Martin Brehm : Molecular dynamics
58 Dmytro Bykov : SCF Hessian
59 Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
60 Dipayan Datta : RHF DLPNO-CCSD density
61 Achintya Kumar Dutta : EOM-CC, STEOM-CC
62 Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
63 Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
64 Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
65 Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
66 Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
67 Lee Huntington : MR-EOM, pCC
68 Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
69 Marcus Kettner : VPT2
70 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
71 Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
72 Martin Krupicka : Initial AUTO-CI
73 Lucas Lang : DCDCAS
74 Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
75 Dagmar Lenk : GEPOL surface, SMD
76 Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
77 Dimitrios Manganas : Further ROCIS development; embedding schemes
78 Dimitrios Pantazis : SARC Basis sets
79 Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
80 Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
81 Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
82 Christoph Reimann : Effective Core Potentials
83 Marius Retegan : Local ZFS, SOC
84 Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
85 Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
86 Michael Roemelt : Original ROCIS implementation
87 Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
88 Barbara Sandhoefer : DKH picture change effects
89 Avijit Sen : IP-ROCIS
90 Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
91 Bernardo de Souza : ESD, SOC TD-DFT
92 Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
93 Willem Van den Heuvel : Paramagnetic NMR
94 Boris Wezisla : Elementary symmetry handling
95 Frank Wennmohs : Technical directorship
96
97
98 We gratefully acknowledge several colleagues who have allowed us to
99 interface, adapt or use parts of their codes:
100 Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
101 C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
102 Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
103 Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
104 Ulf Ekstrom : XCFun DFT Library
105 Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
106 Jiri Pittner, Ondrej Demel : Mk-CCSD
107 Frank Weinhold : gennbo (NPA and NBO analysis)
108 Christopher J. Cramer and Donald G. Truhlar : smd solvation model
109 Lars Goerigk : TD-DFT with DH, B97 family of functionals
110 V. Asgeirsson, H. Jonsson : NEB implementation
111 FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
112 MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
113 LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
114 nearIR, NL-DFT gradient (VV10), updates on ESD,
115 ML-optimized integration grids
116 S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
117 Liviu Ungur et al : ANISO software
118
119
120 Your calculation uses the libint2 library for the computation of 2-el integrals
121 For citations please refer to: http://libint.valeyev.net
122
123 Your ORCA version has been built with support for libXC version: 5.1.0
124 For citations please refer to: https://tddft.org/programs/libxc/
125
126 This ORCA versions uses:
127 CBLAS interface : Fast vector & matrix operations
128 LAPACKE interface : Fast linear algebra routines
129 SCALAPACK package : Parallel linear algebra routines
130 Shared memory : Shared parallel matrices
131 BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED
132 Core in use : Zen
133 Copyright (c) 2011-2014, The OpenBLAS Project
134
135
136Reading of a custom orbital basis requested
137Basis file: 431g.basis
138READING GTO-BASIS: HYDROGEN
139READING GTO-BASIS: CARBON
140Basis read successfully!
141
142
143
144***************************************
145The coordinates will be read from file: benzeno.xyz
146***************************************
147
148
149================================================================================
150
151----- Orbital basis set information -----
152Basis read from file: 431g.basis
153
154----- AuxJ basis set information -----
155Your calculation utilizes the auxiliary basis: def2/J
156 F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
157
158================================================================================
159 WARNINGS
160 Please study these warnings very carefully!
161================================================================================
162
163WARNING: Gradients needed for Numerical Frequencies
164 ===> : Setting RunTyp to EnGrad
165
166WARNING: The environment variable RSH_COMMAND is not set!
167 ===> : All Displacements for the Numerical Hessian or Gradient calculation
168 will be started on localhost
169
170INFO : the flag for use of the SHARK integral package has been found!
171
172================================================================================
173 INPUT FILE
174================================================================================
175NAME = benzeno.inp
176| 1> ! NumFreq B3LYP/G
177| 2> %maxcore 3000
178| 3> %pal
179| 4> nprocs 12
180| 5> end
181| 6> %basis
182| 7>
183| 8> GTOName "431g.basis"
184| 9>
185| 10> end
186| 11>
187| 12> %output
188| 13> print[p_mos] 1
189| 14> end #output
190| 15> * xyzfile 0 1 benzeno.xyz
191| 16>
192| 17>
193| 18> ****END OF INPUT****
194================================================================================
195
196 *******************************
197 * Energy+Gradient Calculation *
198 *******************************
199
200---------------------------------
201CARTESIAN COORDINATES (ANGSTROEM)
202---------------------------------
203 C -0.737570 1.186565 -0.007073
204 C 0.612772 1.205537 0.350849
205 C 1.350257 0.018987 0.357785
206 C 0.737512 -1.186591 0.007051
207 C -0.612774 -1.205552 -0.350849
208 C -1.350272 -0.018967 -0.357792
209 H -1.311254 2.109581 -0.012732
210 H 1.089614 2.143260 0.623690
211 H 2.400814 0.033905 0.635646
212 H 1.311335 -2.109520 0.012857
213 H -1.089628 -2.143268 -0.623696
214 H -2.400805 -0.033938 -0.635746
215
216----------------------------
217CARTESIAN COORDINATES (A.U.)
218----------------------------
219 NO LB ZA FRAG MASS X Y Z
220 0 C 6.0000 0 12.011 -1.393805 2.242282 -0.013365
221 1 C 6.0000 0 12.011 1.157971 2.278134 0.663009
222 2 C 6.0000 0 12.011 2.551616 0.035881 0.676116
223 3 C 6.0000 0 12.011 1.393695 -2.242331 0.013325
224 4 C 6.0000 0 12.011 -1.157975 -2.278162 -0.663009
225 5 C 6.0000 0 12.011 -2.551644 -0.035842 -0.676128
226 6 H 1.0000 0 1.008 -2.477911 3.986530 -0.024060
227 7 H 1.0000 0 1.008 2.059071 4.050174 1.178604
228 8 H 1.0000 0 1.008 4.536881 0.064072 1.201196
229 9 H 1.0000 0 1.008 2.478063 -3.986415 0.024296
230 10 H 1.0000 0 1.008 -2.059098 -4.050190 -1.178614
231 11 H 1.0000 0 1.008 -4.536864 -0.064133 -1.201385
232
233--------------------------------
234INTERNAL COORDINATES (ANGSTROEM)
235--------------------------------
236 C 0 0 0 0.000000000000 0.00000000 0.00000000
237 C 1 0 0 1.397100991102 0.00000000 0.00000000
238 C 2 1 0 1.397079906934 119.99651190 0.00000000
239 C 3 2 1 1.397099939917 120.00761801 0.00000000
240 C 4 3 2 1.397041151473 119.99541477 0.00000000
241 C 1 2 3 1.397037292651 119.99517439 0.00000000
242 H 1 2 3 1.086786426967 120.00037890 180.01543105
243 H 2 1 3 1.086804804906 120.00686401 179.98782159
244 H 3 2 1 1.086784099943 119.99277659 179.96361681
245 H 4 3 2 1.086786691390 119.99325596 180.02105386
246 H 5 4 3 1.086805949298 120.00717259 180.00151615
247 H 6 1 2 1.086785046341 120.00243452 179.96895063
248
249---------------------------
250INTERNAL COORDINATES (A.U.)
251---------------------------
252 C 0 0 0 0.000000000000 0.00000000 0.00000000
253 C 1 0 0 2.640138254612 0.00000000 0.00000000
254 C 2 1 0 2.640098411310 119.99651190 0.00000000
255 C 3 2 1 2.640136268161 120.00761801 0.00000000
256 C 4 3 2 2.640025174102 119.99541477 0.00000000
257 C 1 2 3 2.640017881985 119.99517439 0.00000000
258 H 1 2 3 2.053728713030 120.00037890 180.01543105
259 H 2 1 3 2.053763442302 120.00686401 179.98782159
260 H 3 2 1 2.053724315592 119.99277659 179.96361681
261 H 4 3 2 2.053729212718 119.99325596 180.02105386
262 H 5 4 3 2.053765604889 120.00717259 180.00151615
263 H 6 1 2 2.053726104026 120.00243452 179.96895063
264
265---------------------
266BASIS SET INFORMATION
267---------------------
268There are 2 groups of distinct atoms
269
270 Group 1 Type C : 8s4p contracted to 3s2p pattern {431/31}
271 Group 2 Type H : 4s contracted to 2s pattern {31}
272
273Atom 0C basis set group => 1
274Atom 1C basis set group => 1
275Atom 2C basis set group => 1
276Atom 3C basis set group => 1
277Atom 4C basis set group => 1
278Atom 5C basis set group => 1
279Atom 6H basis set group => 2
280Atom 7H basis set group => 2
281Atom 8H basis set group => 2
282Atom 9H basis set group => 2
283Atom 10H basis set group => 2
284Atom 11H basis set group => 2
285---------------------------------
286AUXILIARY/J BASIS SET INFORMATION
287---------------------------------
288There are 2 groups of distinct atoms
289
290 Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
291 Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
292
293Atom 0C basis set group => 1
294Atom 1C basis set group => 1
295Atom 2C basis set group => 1
296Atom 3C basis set group => 1
297Atom 4C basis set group => 1
298Atom 5C basis set group => 1
299Atom 6H basis set group => 2
300Atom 7H basis set group => 2
301Atom 8H basis set group => 2
302Atom 9H basis set group => 2
303Atom 10H basis set group => 2
304Atom 11H basis set group => 2
305
306
307 ************************************************************
308 * Program running with 12 parallel MPI-processes *
309 * working on a common directory *
310 ************************************************************
311------------------------------------------------------------------------------
312 ORCA GTO INTEGRAL CALCULATION
313 -- RI-GTO INTEGRALS CHOSEN --
314------------------------------------------------------------------------------
315------------------------------------------------------------------------------
316 ___
317 / \ - P O W E R E D B Y -
318 / \
319 | | | _ _ __ _____ __ __
320 | | | | | | | / \ | _ \ | | / |
321 \ \/ | | | | / \ | | | | | | / /
322 / \ \ | |__| | / /\ \ | |_| | | |/ /
323 | | | | __ | / /__\ \ | / | \
324 | | | | | | | | __ | | \ | |\ \
325 \ / | | | | | | | | | |\ \ | | \ \
326 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
327
328 - O R C A' S B I G F R I E N D -
329 &
330 - I N T E G R A L F E E D E R -
331
332 v1 FN, 2020, v2 2021
333------------------------------------------------------------------------------
334
335
336Reading SHARK input file benzeno.SHARKINP.tmp ... ok
337----------------------
338SHARK INTEGRAL PACKAGE
339----------------------
340
341Number of atoms ... 12
342Number of basis functions ... 66
343Number of shells ... 42
344Maximum angular momentum ... 1
345Integral batch strategy ... SHARK/LIBINT Hybrid
346RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
347Printlevel ... 1
348Contraction scheme used ... SEGMENTED contraction
349Coulomb Range Separation ... NOT USED
350Exchange Range Separation ... NOT USED
351Finite Nucleus Model ... NOT USED
352Auxiliary Coulomb fitting basis ... AVAILABLE
353 # of basis functions in Aux-J ... 360
354 # of shells in Aux-J ... 120
355 Maximum angular momentum in Aux-J ... 4
356Auxiliary J/K fitting basis ... NOT available
357Auxiliary Correlation fitting basis ... NOT available
358Auxiliary 'external' fitting basis ... NOT available
359Integral threshold ... 2.500000e-11
360Primitive cut-off ... 2.500000e-12
361Primitive pair pre-selection threshold ... 2.500000e-12
362
363Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 42
364Organizing shell pair data ... done ( 0.0 sec)
365Shell pair information
366Total number of shell pairs ... 903
367Shell pairs after pre-screening ... 885
368Total number of primitive shell pairs ... 4746
369Primitive shell pairs kept ... 3414
370 la=0 lb=0: 447 shell pairs
371 la=1 lb=0: 360 shell pairs
372 la=1 lb=1: 78 shell pairs
373
374Calculating one electron integrals ... done ( 0.0 sec)
375Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
376Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 203.135682193670 Eh
377
378SHARK setup successfully completed in 0.1 seconds
379
380Maximum memory used throughout the entire GTOINT-calculation: 7.6 MB
381
382
383 ************************************************************
384 * Program running with 12 parallel MPI-processes *
385 * working on a common directory *
386 ************************************************************
387-------------------------------------------------------------------------------
388 ORCA SCF
389-------------------------------------------------------------------------------
390
391------------
392SCF SETTINGS
393------------
394Hamiltonian:
395 Density Functional Method .... DFT(GTOs)
396 Exchange Functional Exchange .... B88
397 X-Alpha parameter XAlpha .... 0.666667
398 Becke's b parameter XBeta .... 0.004200
399 Correlation Functional Correlation .... LYP
400 LDA part of GGA corr. LDAOpt .... VWN-3
401 Gradients option PostSCFGGA .... off
402 Hybrid DFT is turned on
403 Fraction HF Exchange ScalHFX .... 0.200000
404 Scaling of DF-GGA-X ScalDFX .... 0.720000
405 Scaling of DF-GGA-C ScalDFC .... 0.810000
406 Scaling of DF-LDA-C ScalLDAC .... 1.000000
407 Perturbative correction .... 0.000000
408 Density functional embedding theory .... OFF
409 NL short-range parameter .... 4.800000
410 RI-approximation to the Coulomb term is turned on
411 Number of AuxJ basis functions .... 360
412 RIJ-COSX (HFX calculated with COS-X)).... on
413
414
415General Settings:
416 Integral files IntName .... benzeno
417 Hartree-Fock type HFTyp .... RHF
418 Total Charge Charge .... 0
419 Multiplicity Mult .... 1
420 Number of Electrons NEL .... 42
421 Basis Dimension Dim .... 66
422 Nuclear Repulsion ENuc .... 203.1356821937 Eh
423
424Convergence Acceleration:
425 DIIS CNVDIIS .... on
426 Start iteration DIISMaxIt .... 12
427 Startup error DIISStart .... 0.200000
428 # of expansion vecs DIISMaxEq .... 5
429 Bias factor DIISBfac .... 1.050
430 Max. coefficient DIISMaxC .... 10.000
431 Trust-Rad. Augm. Hess. CNVTRAH .... auto
432 Auto Start mean grad. ratio tolernc. .... 1.125000
433 Auto Start start iteration .... 20
434 Auto Start num. interpolation iter. .... 10
435 Max. Number of Micro iterations .... 16
436 Max. Number of Macro iterations .... Maxiter - #DIIS iter
437 Number of Davidson start vectors .... 2
438 Converg. threshold I (grad. norm) .... 1.000e-05
439 Converg. threshold II (energy diff.) .... 1.000e-08
440 Grad. Scal. Fac. for Micro threshold .... 0.100
441 Minimum threshold for Micro iter. .... 0.010
442 NR start threshold (gradient norm) .... 0.001
443 Initial trust radius .... 0.400
444 Minimum AH scaling param. (alpha) .... 1.000
445 Maximum AH scaling param. (alpha) .... 1000.000
446 Orbital update algorithm .... Taylor
447 White noise on init. David. guess .... on
448 Maximum white noise .... 0.010
449 Quad. conv. algorithm .... NR
450 SOSCF CNVSOSCF .... on
451 Start iteration SOSCFMaxIt .... 150
452 Startup grad/error SOSCFStart .... 0.003300
453 Level Shifting CNVShift .... on
454 Level shift para. LevelShift .... 0.2500
455 Turn off err/grad. ShiftErr .... 0.0010
456 Zerner damping CNVZerner .... off
457 Static damping CNVDamp .... on
458 Fraction old density DampFac .... 0.7000
459 Max. Damping (<1) DampMax .... 0.9800
460 Min. Damping (>=0) DampMin .... 0.0000
461 Turn off err/grad. DampErr .... 0.1000
462 Fernandez-Rico CNVRico .... off
463
464SCF Procedure:
465 Maximum # iterations MaxIter .... 125
466 SCF integral mode SCFMode .... Direct
467 Integral package .... SHARK and LIBINT hybrid scheme
468 Reset frequency DirectResetFreq .... 20
469 Integral Threshold Thresh .... 2.500e-11 Eh
470 Primitive CutOff TCut .... 2.500e-12 Eh
471
472Convergence Tolerance:
473 Convergence Check Mode ConvCheckMode .... Total+1el-Energy
474 Convergence forced ConvForced .... 0
475 Energy Change TolE .... 1.000e-08 Eh
476 1-El. energy change .... 1.000e-05 Eh
477 Orbital Gradient TolG .... 1.000e-05
478 Orbital Rotation angle TolX .... 1.000e-05
479 DIIS Error TolErr .... 5.000e-07
480
481
482Diagonalization of the overlap matrix:
483Smallest eigenvalue ... 1.200e-03
484Time for diagonalization ... 0.001 sec
485Threshold for overlap eigenvalues ... 1.000e-08
486Number of eigenvalues below threshold ... 0
487Time for construction of square roots ... 0.001 sec
488Total time needed ... 0.002 sec
489
490Time for model grid setup = 0.034 sec
491
492------------------------------
493INITIAL GUESS: MODEL POTENTIAL
494------------------------------
495Loading Hartree-Fock densities ... done
496Calculating cut-offs ... done
497Initializing the effective Hamiltonian ... done
498Setting up the integral package (SHARK) ... done
499Starting the Coulomb interaction ... done ( 0.0 sec)
500Reading the grid ... done
501Mapping shells ... done
502Starting the XC term evaluation ... done ( 0.0 sec)
503 promolecular density results
504 # of electrons = 42.000179771
505 EX = -32.602352252
506 EC = -1.376875447
507 EX+EC = -33.979227700
508Transforming the Hamiltonian ... done ( 0.0 sec)
509Diagonalizing the Hamiltonian ... done ( 0.0 sec)
510Back transforming the eigenvectors ... done ( 0.0 sec)
511Now organizing SCF variables ... done
512 ------------------
513 INITIAL GUESS DONE ( 0.0 sec)
514 ------------------
515-------------------
516DFT GRID GENERATION
517-------------------
518
519General Integration Accuracy IntAcc ... 4.388
520Radial Grid Type RadialGrid ... OptM3 with GC (2021)
521Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
522Angular grid pruning method GridPruning ... 4 (adaptive)
523Weight generation scheme WeightScheme... Becke
524Basis function cutoff BFCut ... 1.0000e-11
525Integration weight cutoff WCut ... 1.0000e-14
526Angular grids for H and He will be reduced by one unit
527Partially contracted basis set ... off
528Rotationally invariant grid construction ... off
529
530Total number of grid points ... 55582
531Total number of batches ... 873
532Average number of points per batch ... 63
533Average number of grid points per atom ... 4632
534Time for grid setup = 0.228 sec
535
536--------------------
537COSX GRID GENERATION
538--------------------
539
540GRIDX 1
541-------
542General Integration Accuracy IntAcc ... 3.816
543Radial Grid Type RadialGrid ... OptM3 with GC (2021)
544Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
545Angular grid pruning method GridPruning ... 4 (adaptive)
546Weight generation scheme WeightScheme... Becke
547Basis function cutoff BFCut ... 1.0000e-11
548Integration weight cutoff WCut ... 1.0000e-14
549Angular grids for H and He will be reduced by one unit
550Partially contracted basis set ... on
551Rotationally invariant grid construction ... off
552
553Total number of grid points ... 7140
554Total number of batches ... 116
555Average number of points per batch ... 61
556Average number of grid points per atom ... 595
557UseSFitting ... on
558
559GRIDX 2
560-------
561General Integration Accuracy IntAcc ... 4.020
562Radial Grid Type RadialGrid ... OptM3 with GC (2021)
563Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
564Angular grid pruning method GridPruning ... 4 (adaptive)
565Weight generation scheme WeightScheme... Becke
566Basis function cutoff BFCut ... 1.0000e-11
567Integration weight cutoff WCut ... 1.0000e-14
568Angular grids for H and He will be reduced by one unit
569Partially contracted basis set ... on
570Rotationally invariant grid construction ... off
571
572Total number of grid points ... 15522
573Total number of batches ... 248
574Average number of points per batch ... 62
575Average number of grid points per atom ... 1294
576UseSFitting ... on
577
578GRIDX 3
579-------
580General Integration Accuracy IntAcc ... 4.338
581Radial Grid Type RadialGrid ... OptM3 with GC (2021)
582Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
583Angular grid pruning method GridPruning ... 4 (adaptive)
584Weight generation scheme WeightScheme... Becke
585Basis function cutoff BFCut ... 1.0000e-11
586Integration weight cutoff WCut ... 1.0000e-14
587Angular grids for H and He will be reduced by one unit
588Partially contracted basis set ... on
589Rotationally invariant grid construction ... off
590
591Total number of grid points ... 34136
592Total number of batches ... 540
593Average number of points per batch ... 63
594Average number of grid points per atom ... 2845
595UseSFitting ... on
596
597Time for X-Grid setup = 0.148 sec
598
599--------------
600SCF ITERATIONS
601--------------
602ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
603 *** Starting incremental Fock matrix formation ***
604 0 -231.8217593691 0.000000000000 0.03694829 0.00364125 0.1149996 0.7000
605 1 -231.8788796899 -0.057120320797 0.02722623 0.00278251 0.0647543 0.7000
606 ***Turning on DIIS***
607 2 -231.9053215489 -0.026441859055 0.04918532 0.00491667 0.0294665 0.0000
608 3 -231.9424242819 -0.037102732972 0.02132703 0.00205606 0.0380043 0.0000
609 4 -231.9519195817 -0.009495299758 0.00692916 0.00050940 0.0064308 0.0000
610 *** Initiating the SOSCF procedure ***
611 *** Shutting down DIIS ***
612 *** Re-Reading the Fockian ***
613 *** Removing any level shift ***
614ITER Energy Delta-E Grad Rot Max-DP RMS-DP
615 5 -231.95226063 -0.0003410444 0.000647 0.000647 0.002073 0.000156
616 *** Restarting incremental Fock matrix formation ***
617 6 -231.95223122 0.0000294076 0.000243 0.000463 0.001017 0.000078
618 7 -231.95223179 -0.0000005727 0.000170 0.000142 0.000167 0.000019
619 8 -231.95223234 -0.0000005531 0.000013 0.000016 0.000043 0.000004
620 ***Gradient check signals convergence***
621 ***Rediagonalizing the Fockian in SOSCF/NRSCF***
622
623 *****************************************************
624 * SUCCESS *
625 * SCF CONVERGED AFTER 9 CYCLES *
626 *****************************************************
627
628Old exchange energy = -6.639257402 Eh
629New exchange energy = -6.639256129 Eh
630Exchange energy change after final integration = 0.000001273 Eh
631Total energy after final integration = -231.952231075 Eh
632Final COS-X integration done in = 0.245 sec
633
634----------------
635TOTAL SCF ENERGY
636----------------
637
638Total Energy : -231.95223108 Eh -6311.74109 eV
639
640Components:
641Nuclear Repulsion : 203.13568219 Eh 5527.60293 eV
642Electronic Energy : -435.08791327 Eh -11839.34402 eV
643One Electron Energy: -713.33201713 Eh -19410.75101 eV
644Two Electron Energy: 278.24410387 Eh 7571.40699 eV
645Max COSX asymmetry : 0.00000073 Eh 0.00002 eV
646
647Virial components:
648Potential Energy : -462.57466806 Eh -12587.29664 eV
649Kinetic Energy : 230.62243699 Eh 6275.55555 eV
650Virial Ratio : 2.00576611
651
652
653DFT components:
654N(Alpha) : 20.999993878768 electrons
655N(Beta) : 20.999993878768 electrons
656N(Total) : 41.999987757536 electrons
657E(X) : -26.366229363224 Eh
658E(C) : -1.788309289879 Eh
659E(XC) : -28.154538653103 Eh
660DFET-embed. en. : 0.000000000000 Eh
661
662---------------
663SCF CONVERGENCE
664---------------
665
666 Last Energy change ... -4.1403e-09 Tolerance : 1.0000e-08
667 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07
668 Last RMS-Density change ... 1.3775e-16 Tolerance : 5.0000e-09
669 Last Orbital Gradient ... 2.4579e-06 Tolerance : 1.0000e-05
670 Last Orbital Rotation ... 2.6612e-06 Tolerance : 1.0000e-05
671
672 **** THE GBW FILE WAS UPDATED (benzeno.gbw) ****
673 **** DENSITY benzeno.scfp WAS UPDATED ****
674 **** ENERGY FILE WAS UPDATED (benzeno.en.tmp) ****
675 **** THE GBW FILE WAS UPDATED (benzeno.gbw) ****
676 **** DENSITY benzeno.scfp WAS UPDATED ****
677----------------
678ORBITAL ENERGIES
679----------------
680
681 NO OCC E(Eh) E(eV)
682 0 2.0000 -10.160435 -276.4795
683 1 2.0000 -10.160409 -276.4788
684 2 2.0000 -10.160407 -276.4787
685 3 2.0000 -10.160370 -276.4777
686 4 2.0000 -10.160366 -276.4776
687 5 2.0000 -10.160330 -276.4766
688 6 2.0000 -0.850423 -23.1412
689 7 2.0000 -0.742047 -20.1921
690 8 2.0000 -0.742032 -20.1917
691 9 2.0000 -0.599513 -16.3136
692 10 2.0000 -0.599497 -16.3131
693 11 2.0000 -0.522239 -14.2108
694 12 2.0000 -0.457884 -12.4596
695 13 2.0000 -0.444043 -12.0830
696 14 2.0000 -0.420698 -11.4478
697 15 2.0000 -0.420663 -11.4468
698 16 2.0000 -0.361027 -9.8240
699 17 2.0000 -0.341075 -9.2811
700 18 2.0000 -0.341059 -9.2807
701 19 2.0000 -0.246845 -6.7170
702 20 2.0000 -0.246831 -6.7166
703 21 0.0000 0.007783 0.2118
704 22 0.0000 0.007792 0.2120
705 23 0.0000 0.091734 2.4962
706 24 0.0000 0.143633 3.9085
707 25 0.0000 0.143636 3.9085
708 26 0.0000 0.166305 4.5254
709 27 0.0000 0.184892 5.0312
710 28 0.0000 0.184916 5.0318
711 29 0.0000 0.193773 5.2728
712 30 0.0000 0.318516 8.6673
713 31 0.0000 0.318533 8.6677
714 32 0.0000 0.332203 9.0397
715 33 0.0000 0.332225 9.0403
716 34 0.0000 0.549927 14.9643
717 35 0.0000 0.572509 15.5788
718 36 0.0000 0.572820 15.5872
719 37 0.0000 0.597179 16.2501
720 38 0.0000 0.632772 17.2186
721 39 0.0000 0.668804 18.1991
722 40 0.0000 0.668819 18.1995
723 41 0.0000 0.687263 18.7014
724 42 0.0000 0.687280 18.7018
725 43 0.0000 0.709854 19.3161
726 44 0.0000 0.719965 19.5912
727 45 0.0000 0.719977 19.5916
728 46 0.0000 0.741052 20.1651
729 47 0.0000 0.741089 20.1660
730 48 0.0000 0.817617 22.2485
731 49 0.0000 0.881445 23.9853
732 50 0.0000 0.891254 24.2523
733 51 0.0000 0.891280 24.2530
734 52 0.0000 0.966288 26.2940
735 53 0.0000 0.966334 26.2953
736 54 0.0000 1.030809 28.0497
737 55 0.0000 1.039075 28.2747
738 56 0.0000 1.124167 30.5901
739 57 0.0000 1.124226 30.5917
740 58 0.0000 1.279915 34.8283
741 59 0.0000 1.279951 34.8292
742 60 0.0000 1.283032 34.9131
743 61 0.0000 1.283088 34.9146
744 62 0.0000 1.338003 36.4089
745 63 0.0000 1.581926 43.0464
746 64 0.0000 1.582000 43.0484
747 65 0.0000 2.090604 56.8882
748------------------
749MOLECULAR ORBITALS
750------------------
751 0 1 2 3 4 5
752 -10.16043 -10.16041 -10.16041 -10.16037 -10.16037 -10.16033
753 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
754 -------- -------- -------- -------- -------- --------
755 0C 1s 0.379869 -0.350994 -0.483630 -0.270094 0.487948 0.416168
756 0C 2s 0.031062 -0.023913 -0.032000 -0.020385 0.035956 0.025341
757 0C 1pz 0.000048 0.000504 -0.000335 -0.000293 -0.000160 0.000002
758 0C 1px 0.000751 0.001291 -0.000962 -0.001181 0.000085 -0.000540
759 0C 1py -0.000956 0.001047 -0.000517 0.000112 -0.001164 0.000908
760 0C 3s -0.063390 0.019165 0.019390 0.024134 -0.039037 -0.011610
761 0C 2pz -0.000249 -0.001638 0.001125 0.001725 0.000956 -0.000053
762 0C 2px -0.013665 -0.002776 0.003757 0.008048 -0.002170 0.000766
763 0C 2py 0.021248 -0.005781 0.000873 -0.002488 0.009705 -0.001613
764 1C 1s -0.447424 -0.519862 0.030808 0.608301 0.016917 0.379373
765 1C 2s -0.035473 -0.033892 0.002133 0.044604 0.001320 0.022549
766 1C 1pz 0.000304 -0.000019 -0.000318 -0.000298 0.000166 0.000286
767 1C 1px 0.000538 -0.000099 -0.001781 -0.000519 0.000998 0.000482
768 1C 1py 0.001034 0.000045 0.000955 -0.001028 -0.000611 0.001010
769 1C 3s 0.065754 0.016527 -0.001616 -0.048280 -0.001996 -0.008204
770 1C 2pz -0.006362 0.000264 0.001068 0.002927 -0.000871 -0.000659
771 1C 2px -0.011158 0.000702 0.005867 0.005162 -0.005633 -0.001090
772 1C 2py -0.021788 0.000509 -0.003018 0.009978 0.003870 -0.002367
773 2C 1s 0.369029 -0.292186 0.492076 -0.258154 -0.519568 0.430518
774 2C 2s 0.030255 -0.019914 0.032569 -0.019367 -0.038355 0.026306
775 2C 1pz -0.000281 0.000299 0.000111 0.000018 0.000363 0.000275
776 2C 1px -0.001153 0.000069 -0.000132 0.000692 0.001045 0.001011
777 2C 1py 0.000139 0.001786 0.000928 -0.001038 0.000559 0.000060
778 2C 3s -0.062470 0.016238 -0.019714 0.022432 0.042339 -0.012268
779 2C 2pz 0.006337 -0.001614 -0.000101 -0.000624 -0.003131 -0.000476
780 2C 2px 0.024216 -0.002637 0.001421 -0.005946 -0.009917 -0.001630
781 2C 2py -0.000150 -0.005852 -0.003017 0.005954 -0.003331 -0.000313
782 3C 1s -0.375126 0.338182 0.478879 -0.287660 0.490446 0.421826
783 3C 2s -0.030725 0.022845 0.031780 -0.021408 0.036279 0.025709
784 3C 1pz 0.000060 0.000508 -0.000319 0.000287 0.000182 -0.000020
785 3C 1px 0.000782 0.001342 -0.000937 0.001150 -0.000040 0.000487
786 3C 1py -0.000930 0.000994 -0.000459 -0.000103 0.001228 -0.000941
787 3C 3s 0.063057 -0.017618 -0.019542 0.023696 -0.040419 -0.011786
788 3C 2pz -0.000321 -0.001667 0.001032 -0.001700 -0.001025 0.000115
789 3C 2px -0.013827 -0.003103 0.003576 -0.007709 0.002314 -0.000600
790 3C 2py 0.021063 -0.005416 0.000585 0.002075 -0.010384 0.001731
791 4C 1s 0.464241 0.546487 -0.019488 0.579466 0.020129 0.367288
792 4C 2s 0.036702 0.035737 -0.001168 0.042551 0.001375 0.021755
793 4C 1pz 0.000308 -0.000011 -0.000306 0.000301 -0.000164 -0.000294
794 4C 1px 0.000529 -0.000067 -0.001781 0.000569 -0.000956 -0.000527
795 4C 1py 0.001074 0.000042 0.001034 0.000964 0.000554 -0.000985
796 4C 3s -0.067072 -0.018192 0.000160 -0.045951 -0.000843 -0.007767
797 4C 2pz -0.006417 0.000161 0.000982 -0.002797 0.000999 0.000686
798 4C 2px -0.011160 0.000416 0.005844 -0.005081 0.005731 0.001240
799 4C 2py -0.022132 0.000334 -0.003523 -0.009286 -0.003219 0.002291
800 5C 1s -0.387701 0.305565 -0.527733 -0.240129 -0.486363 0.411387
801 5C 2s -0.031647 0.020782 -0.035073 -0.018030 -0.035997 0.025030
802 5C 1pz -0.000290 0.000302 0.000106 -0.000024 -0.000352 -0.000278
803 5C 1px -0.001197 0.000052 -0.000161 -0.000657 -0.001011 -0.001015
804 5C 1py 0.000152 0.001831 0.000947 0.000943 -0.000547 -0.000073
805 5C 3s 0.064045 -0.016827 0.022078 0.020542 0.039708 -0.011434
806 5C 2pz 0.006428 -0.001663 0.000003 0.000506 0.002936 0.000504
807 5C 2px 0.024603 -0.002662 0.001878 0.005316 0.009202 0.001708
808 5C 2py -0.000222 -0.006119 -0.003119 -0.005648 0.003284 0.000358
809 6H 1s -0.001332 0.000942 0.001258 0.000622 -0.001125 -0.001043
810 6H 2s -0.001473 -0.002068 -0.003480 -0.000901 0.002095 0.004464
811 7H 1s 0.001511 0.001324 -0.000077 -0.001420 -0.000044 -0.000960
812 7H 2s 0.000965 -0.004091 0.000182 0.002679 0.000019 0.004342
813 8H 1s -0.001307 0.000793 -0.001286 0.000599 0.001212 -0.001080
814 8H 2s -0.001516 -0.001689 0.003511 -0.000905 -0.002147 0.004562
815 9H 1s 0.001321 -0.000915 -0.001245 0.000659 -0.001140 -0.001058
816 9H 2s 0.001500 0.002076 0.003395 -0.001126 0.002002 0.004510
817 10H 1s -0.001550 -0.001387 0.000053 -0.001336 -0.000043 -0.000929
818 10H 2s -0.000888 0.004264 -0.000200 0.002574 0.000154 0.004251
819 11H 1s 0.001350 -0.000826 0.001371 0.000544 0.001116 -0.001030
820 11H 2s 0.001444 0.001805 -0.003725 -0.000877 -0.002022 0.004430
821 6 7 8 9 10 11
822 -0.85042 -0.74205 -0.74203 -0.59951 -0.59950 -0.52224
823 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
824 -------- -------- -------- -------- -------- --------
825 0C 1s 0.092543 -0.127033 -0.023376 0.091360 -0.043325 -0.010291
826 0C 2s -0.155402 0.217981 0.040108 -0.158942 0.075382 0.017837
827 0C 1pz -0.000313 0.005991 -0.031849 0.025302 0.052601 -0.000965
828 0C 1px -0.032718 0.030023 -0.085768 0.099214 0.131916 -0.099612
829 0C 1py 0.052649 -0.012058 -0.059162 -0.004944 0.113993 0.160264
830 0C 3s -0.132362 0.222839 0.041002 -0.193291 0.091650 0.039570
831 0C 2pz -0.000060 0.000936 -0.005175 0.007409 0.015215 -0.000425
832 0C 2px -0.006321 0.001504 -0.014537 0.036188 0.034728 -0.043288
833 0C 2py 0.010169 0.003444 -0.008593 -0.013366 0.038689 0.069606
834 1C 1s 0.092536 -0.083754 0.098331 -0.083197 -0.057466 -0.010286
835 1C 2s -0.155394 0.143719 -0.168736 0.144749 0.099979 0.017824
836 1C 1pz 0.015571 -0.017033 -0.005736 0.030037 -0.015774 0.047365
837 1C 1px 0.027186 -0.080231 -0.053063 0.120388 -0.125859 0.082766
838 1C 1py 0.053481 0.025780 0.052068 -0.010095 0.109909 0.162806
839 1C 3s -0.132336 0.146908 -0.172470 0.176001 0.121585 0.039565
840 1C 2pz 0.003008 -0.001707 -0.002170 0.011923 -0.002355 0.020576
841 1C 2px 0.005245 -0.011167 -0.010781 0.040518 -0.032618 0.035939
842 1C 2py 0.010323 0.007815 0.004177 0.008125 0.039510 0.070723
843 2C 1s 0.092541 0.043269 0.121703 -0.008164 0.100780 -0.010277
844 2C 2s -0.155397 -0.074246 -0.208837 0.014202 -0.175336 0.017816
845 2C 1pz 0.015876 0.017093 0.001144 0.029517 -0.013711 0.048286
846 2C 1px 0.059901 0.003217 0.026072 -0.005341 -0.061323 0.182377
847 2C 1py 0.000843 0.103203 -0.036326 0.196461 0.015059 0.002563
848 2C 3s -0.132355 -0.075880 -0.213480 0.017286 -0.213214 0.039502
849 2C 2pz 0.003072 0.002220 -0.001372 0.008874 -0.007936 0.020984
850 2C 2px 0.011582 -0.001573 -0.001674 -0.000344 -0.032759 0.079249
851 2C 2py 0.000160 0.016701 -0.005978 0.056972 0.004159 0.001130
852 3C 1s 0.092542 0.127034 0.023371 0.091363 -0.043317 -0.010290
853 3C 2s -0.155401 -0.217983 -0.040099 -0.158947 0.075370 0.017835
854 3C 1pz 0.000316 0.005995 -0.031847 -0.025312 -0.052595 0.000979
855 3C 1px 0.032729 0.030044 -0.085768 -0.099230 -0.131928 0.099633
856 3C 1py -0.052641 -0.012047 -0.059153 0.004950 -0.113968 -0.160248
857 3C 3s -0.132362 -0.222838 -0.041000 -0.193299 0.091629 0.039565
858 3C 2pz 0.000059 0.000933 -0.005175 -0.007414 -0.015212 0.000432
859 3C 2px 0.006320 0.001501 -0.014535 -0.036199 -0.034725 0.043299
860 3C 2py -0.010170 0.003444 -0.008598 0.013361 -0.038686 -0.069600
861 4C 1s 0.092542 0.083764 -0.098320 -0.083198 -0.057464 -0.010288
862 4C 2s -0.155404 -0.143737 0.168718 0.144751 0.099976 0.017827
863 4C 1pz -0.015572 -0.017036 -0.005736 -0.030040 0.015777 -0.047371
864 4C 1px -0.027194 -0.080247 -0.053052 -0.120391 0.125861 -0.082792
865 4C 1py -0.053480 0.025786 0.052058 0.010094 -0.109904 -0.162801
866 4C 3s -0.132343 -0.146926 0.172453 0.176006 0.121588 0.039574
867 4C 2pz -0.003007 -0.001706 -0.002169 -0.011925 0.002356 -0.020578
868 4C 2px -0.005245 -0.011166 -0.010780 -0.040525 0.032614 -0.035946
869 4C 2py -0.010323 0.007819 0.004180 -0.008121 -0.039501 -0.070721
870 5C 1s 0.092547 -0.043280 -0.121697 -0.008167 0.100780 -0.010278
871 5C 2s -0.155409 0.074267 0.208827 0.014208 -0.175337 0.017818
872 5C 1pz -0.015878 0.017096 0.001144 -0.029522 0.013718 -0.048298
873 5C 1px -0.059905 0.003221 0.026068 0.005329 0.061319 -0.182383
874 5C 1py -0.000851 0.103215 -0.036307 -0.196462 -0.015052 -0.002589
875 5C 3s -0.132367 0.075899 0.213471 0.017293 -0.213222 0.039508
876 5C 2pz -0.003072 0.002218 -0.001373 -0.008875 0.007939 -0.020989
877 5C 2px -0.011583 -0.001578 -0.001671 0.000340 0.032754 -0.079251
878 5C 2py -0.000159 0.016701 -0.005979 -0.056970 -0.004147 -0.001140
879 6H 1s -0.036187 0.077603 0.014280 -0.104688 0.049656 0.108991
880 6H 2s -0.005273 0.018029 0.003313 -0.043574 0.020683 0.063584
881 7H 1s -0.036184 0.051159 -0.060073 0.095340 0.065845 0.108974
882 7H 2s -0.005272 0.011881 -0.013952 0.039682 0.027406 0.063581
883 8H 1s -0.036188 -0.026432 -0.074356 0.009360 -0.115497 0.108966
884 8H 2s -0.005280 -0.006143 -0.017274 0.003903 -0.048083 0.063563
885 9H 1s -0.036187 -0.077602 -0.014285 -0.104704 0.049622 0.108989
886 9H 2s -0.005273 -0.018028 -0.003317 -0.043583 0.020662 0.063582
887 10H 1s -0.036186 -0.051163 0.060068 0.095343 0.065838 0.108980
888 10H 2s -0.005271 -0.011881 0.013952 0.039684 0.027403 0.063586
889 11H 1s -0.036191 0.026436 0.074353 0.009375 -0.115496 0.108972
890 11H 2s -0.005280 0.006141 0.017275 0.003911 -0.048083 0.063567
891 12 13 14 15 16 17
892 -0.45788 -0.44404 -0.42070 -0.42066 -0.36103 -0.34107
893 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
894 -------- -------- -------- -------- -------- --------
895 0C 1s 0.058456 0.000018 0.021215 -0.006191 -0.000014 0.002595
896 0C 2s -0.101581 -0.000037 -0.042037 0.012257 0.000041 -0.008541
897 0C 1pz 0.000714 -0.077961 -0.008029 -0.022132 0.201967 0.053946
898 0C 1px 0.066140 -0.215932 -0.167528 -0.018804 -0.053174 0.073124
899 0C 1py -0.106327 -0.134776 0.229025 -0.108853 -0.031740 0.221021
900 0C 3s -0.165929 -0.000053 -0.091574 0.026695 -0.000020 0.003534
901 0C 2pz 0.000338 -0.031011 0.000998 0.005696 0.137916 0.024497
902 0C 2px 0.031116 -0.085919 -0.056993 0.033312 -0.036289 0.034468
903 0C 2py -0.050002 -0.053586 0.101665 -0.019182 -0.021611 0.098265
904 1C 1s -0.058465 -0.000011 0.015949 0.015299 0.000021 -0.003659
905 1C 2s 0.101595 0.000021 -0.031610 -0.030322 -0.000038 0.012057
906 1C 1pz 0.031465 0.040154 0.061777 0.042404 0.201990 -0.043527
907 1C 1px 0.054825 0.229690 0.141151 0.039497 -0.053016 -0.039452
908 1C 1py 0.108065 -0.128336 0.156959 0.203865 -0.031762 -0.210289
909 1C 3s 0.165980 0.000031 -0.068844 -0.066011 -0.000030 -0.004956
910 1C 2pz 0.014810 0.015972 0.019916 0.023178 0.137923 -0.018925
911 1C 2px 0.025807 0.091388 0.026608 0.049072 -0.036212 -0.016402
912 1C 2py 0.050818 -0.051080 0.082170 0.065513 -0.021734 -0.092522
913 2C 1s 0.058470 0.000023 -0.005256 0.021462 -0.000018 0.001067
914 2C 2s -0.101609 -0.000041 0.010408 -0.042529 0.000043 -0.003502
915 2C 1pz -0.031958 0.037820 -0.029015 0.070491 0.202004 0.050753
916 2C 1px -0.120951 -0.013686 -0.063755 0.277772 -0.052949 0.046030
917 2C 1py -0.001790 0.263099 -0.077822 -0.014999 -0.031780 0.245871
918 2C 3s -0.165990 -0.000094 0.022713 -0.092625 -0.000041 0.001405
919 2C 2pz -0.015028 0.015044 -0.004682 0.030770 0.137954 0.022787
920 2C 2px -0.056892 -0.005442 -0.028896 0.113633 -0.036132 0.019967
921 2C 2py -0.000858 0.104677 0.018586 0.006238 -0.021680 0.111592
922 3C 1s -0.058457 -0.000025 -0.021216 0.006192 0.000018 0.002598
923 3C 2s 0.101584 0.000050 0.042038 -0.012259 -0.000051 -0.008545
924 3C 1pz 0.000733 -0.077957 -0.008058 -0.022127 0.201980 -0.053970
925 3C 1px 0.066155 -0.215927 -0.167570 -0.018813 -0.053096 -0.073113
926 3C 1py -0.106324 -0.134765 0.229006 -0.108815 -0.031774 -0.221097
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953 8H 1s -0.145299 0.000003 -0.040492 0.165379 0.000056 0.050090
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956 9H 2s 0.091690 0.000043 -0.141428 0.041150 0.000001 0.118230
957 10H 1s -0.145332 -0.000068 -0.122985 -0.117699 -0.000011 -0.172660
958 10H 2s -0.091661 -0.000052 -0.106427 -0.101868 -0.000028 -0.166509
959 11H 1s 0.145282 0.000009 0.040543 -0.165375 -0.000117 0.050066
960 11H 2s 0.091633 -0.000007 0.035072 -0.143125 -0.000101 0.048273
961 18 19 20 21 22 23
962 -0.34106 -0.24684 -0.24683 0.00778 0.00779 0.09173
963 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
964 -------- -------- -------- -------- -------- --------
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966 0C 2s 0.008988 -0.000002 -0.000005 -0.000018 -0.000026 0.047209
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968 0C 1px 0.227028 -0.078654 -0.020422 0.066018 -0.057618 -0.061085
969 0C 1py -0.042468 -0.047013 -0.012170 0.039504 -0.034441 0.098162
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971 0C 2pz 0.024144 0.247381 0.063927 -0.362324 0.315941 -0.001310
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975 1C 2s 0.002929 0.000022 -0.000007 0.000028 0.000031 0.047231
976 1C 1pz -0.050614 0.216450 -0.220326 0.315302 0.108044 0.028899
977 1C 1px -0.238946 -0.056823 0.058016 -0.082849 -0.028428 0.050763
978 1C 1py 0.077273 -0.034125 0.034663 -0.049641 -0.017011 0.099776
979 1C 3s -0.001210 0.000014 -0.000063 0.000043 -0.000051 0.505991
980 1C 2pz -0.022756 0.179065 -0.182284 0.454801 0.155823 0.070140
981 1C 2px -0.108085 -0.047005 0.047966 -0.119449 -0.041024 0.122819
982 1C 2py 0.035810 -0.028186 0.028697 -0.071521 -0.024382 0.241512
983 2C 1s 0.003613 0.000004 0.000012 0.000006 0.000015 -0.041022
984 2C 2s -0.011889 -0.000011 -0.000021 -0.000034 -0.000032 0.047221
985 2C 1pz 0.042524 -0.082588 -0.297669 -0.064117 -0.327105 0.029650
986 2C 1px 0.203868 0.021636 0.078042 0.016840 0.085808 0.111766
987 2C 1py -0.069159 0.013053 0.046864 0.010075 0.051489 0.001548
988 2C 3s 0.004883 0.000017 -0.000031 0.000093 0.000073 0.505980
989 2C 2pz 0.018430 -0.068330 -0.246264 -0.092513 -0.471838 0.071646
990 2C 2px 0.089311 0.017885 0.064560 0.024162 0.123662 0.270582
991 2C 2py -0.031423 0.010775 0.038756 0.014490 0.074289 0.003830
992 3C 1s -0.002731 -0.000003 -0.000002 -0.000008 -0.000004 -0.041015
993 3C 2s 0.008987 0.000006 0.000002 0.000023 0.000019 0.047209
994 3C 1pz -0.053062 -0.299040 -0.077250 -0.251217 0.219041 0.000532
995 3C 1px -0.226998 0.078664 0.020419 0.066030 -0.057616 0.061080
996 3C 1py 0.042419 0.046996 0.012166 0.039491 -0.034422 -0.098167
997 3C 3s -0.003651 -0.000005 -0.000011 -0.000095 -0.000062 0.505936
998 3C 2pz -0.024085 -0.247385 -0.063919 -0.362353 0.315911 0.001404
999 3C 2px -0.101720 0.065064 0.016848 0.095269 -0.083118 0.147806
1000 3C 2py 0.017112 0.038874 0.010053 0.056872 -0.049787 -0.237641
1001 4C 1s -0.000879 -0.000006 0.000010 0.000015 0.000011 -0.041026
1002 4C 2s 0.002908 0.000015 -0.000013 -0.000027 -0.000032 0.047230
1003 4C 1pz 0.050681 -0.216473 0.220297 0.315304 0.108024 -0.028904
1004 4C 1px 0.238876 0.056827 -0.058010 -0.082857 -0.028423 -0.050784
1005 4C 1py -0.077315 0.034124 -0.034662 -0.049638 -0.017005 -0.099767
1006 4C 3s -0.001262 0.000021 -0.000059 -0.000026 0.000016 0.506009
1007 4C 2pz 0.022807 -0.179074 0.182265 0.454811 0.155783 -0.070146
1008 4C 2px 0.108046 0.047019 -0.047960 -0.119460 -0.041012 -0.122828
1009 4C 2py -0.035840 0.028199 -0.028682 -0.071521 -0.024374 -0.241515
1010 5C 1s 0.003612 0.000001 0.000009 -0.000006 -0.000010 -0.041020
1011 5C 2s -0.011888 -0.000004 -0.000015 0.000032 0.000025 0.047217
1012 5C 1pz -0.042459 0.082618 0.297649 -0.064096 -0.327100 -0.029683
1013 5C 1px -0.203898 -0.021646 -0.078058 0.016837 0.085831 -0.111759
1014 5C 1py 0.069133 -0.013055 -0.046861 0.010066 0.051494 -0.001562
1015 5C 3s 0.004885 0.000007 -0.000038 -0.000082 -0.000115 0.506002
1016 5C 2pz -0.018381 0.068343 0.246244 -0.092467 -0.471834 -0.071720
1017 5C 2px -0.089334 -0.017910 -0.064585 0.024158 0.123706 -0.270560
1018 5C 2py 0.031406 -0.010783 -0.038756 0.014487 0.074290 -0.003843
1019 6H 1s -0.128610 0.000045 0.000051 0.000016 -0.000020 -0.062764
1020 6H 2s -0.124036 0.000060 0.000067 0.000053 0.000002 -0.699953
1021 7H 1s -0.041876 -0.000017 0.000046 -0.000013 0.000004 -0.062759
1022 7H 2s -0.040391 -0.000033 0.000054 -0.000078 -0.000027 -0.699994
1023 8H 1s 0.170450 -0.000040 -0.000064 0.000008 0.000076 -0.062762
1024 8H 2s 0.164390 -0.000037 -0.000067 0.000059 0.000203 -0.700063
1025 9H 1s -0.128579 0.000047 0.000053 -0.000024 0.000035 -0.062762
1026 9H 2s -0.124001 0.000058 0.000064 -0.000078 0.000046 -0.699952
1027 10H 1s -0.041857 -0.000018 0.000044 0.000008 0.000006 -0.062766
1028 10H 2s -0.040371 -0.000027 0.000058 0.000062 0.000062 -0.700014
1029 11H 1s 0.170459 -0.000038 -0.000061 -0.000011 -0.000061 -0.062769
1030 11H 2s 0.164397 -0.000042 -0.000067 -0.000068 -0.000154 -0.700074
1031 24 25 26 27 28 29
1032 0.14363 0.14364 0.16631 0.18489 0.18492 0.19377
1033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1034 -------- -------- -------- -------- -------- --------
1035 0C 1s -0.010332 -0.039489 0.000004 -0.083281 -0.034615 -0.058419
1036 0C 2s 0.006230 0.023726 -0.000017 0.084058 0.034979 0.114582
1037 0C 1pz -0.008199 0.000823 -0.267253 0.008424 -0.022015 -0.000361
1038 0C 1px -0.052750 -0.113044 0.070152 -0.033823 -0.085329 -0.036823
1039 0C 1py 0.036427 0.194528 0.042015 0.110865 0.001567 0.059335
1040 0C 3s 0.198539 0.759301 -0.000064 1.274540 0.529325 0.184115
1041 0C 2pz 0.019065 -0.008156 -0.497761 0.036609 -0.094863 -0.004418
1042 0C 2px -0.020174 -0.302819 0.130623 -0.132547 -0.361668 -0.456269
1043 0C 2py 0.155968 0.454951 0.078191 0.455667 -0.001569 0.734155
1044 1C 1s 0.029035 -0.028695 -0.000079 0.071597 -0.054802 0.058459
1045 1C 2s -0.017454 0.017225 0.000074 -0.072257 0.055286 -0.114605
1046 1C 1pz -0.044433 0.038074 0.267272 -0.016610 0.028012 -0.017511
1047 1C 1px -0.089347 0.054688 -0.070112 0.000274 0.087889 -0.030694
1048 1C 1py -0.133292 0.150469 -0.041934 -0.106857 0.032505 -0.060321
1049 1C 3s -0.558139 0.551856 0.001078 -1.095748 0.839051 -0.184891
1050 1C 2pz -0.093403 0.107199 0.497818 -0.066353 0.116694 -0.217028
1051 1C 2px -0.133505 0.217319 -0.130517 0.010589 0.370789 -0.379549
1052 1C 2py -0.370526 0.318067 -0.077870 -0.441055 0.125429 -0.745902
1053 2C 1s 0.039340 0.010808 0.000039 0.011683 0.089397 -0.058486
1054 2C 2s -0.023609 -0.006494 -0.000067 -0.011798 -0.090203 0.114612
1055 2C 1pz -0.058366 -0.011941 -0.267248 0.007304 -0.032014 0.017845
1056 2C 1px -0.216311 -0.060823 0.070171 -0.019318 -0.115645 0.067692
1057 2C 1py -0.010305 0.025560 0.042010 0.079252 -0.012045 0.000970
1058 2C 3s -0.756853 -0.207899 -0.000362 -0.178804 -1.368482 0.185552
1059 2C 2pz -0.136485 -0.047801 -0.497767 0.032476 -0.131327 0.221231
1060 2C 2px -0.527105 -0.140830 0.130505 -0.079808 -0.471359 0.835980
1061 2C 2py 0.010864 -0.069242 0.078236 0.341039 -0.051513 0.011881
1062 3C 1s 0.010349 0.039486 -0.000006 -0.083279 -0.034580 0.058441
1063 3C 2s -0.006248 -0.023724 -0.000010 0.084061 0.034892 -0.114602
1064 3C 1pz -0.008145 0.000877 0.267253 -0.008398 0.022023 -0.000404
1065 3C 1px -0.052755 -0.113034 -0.070127 0.033837 0.085335 -0.036911
1066 3C 1py 0.036421 0.194534 -0.042056 -0.110829 -0.001562 0.059324
1067 3C 3s -0.198779 -0.759260 0.000191 1.274416 0.529536 -0.184469
1068 3C 2pz 0.019142 -0.008107 0.497748 -0.036501 0.094893 -0.004596
1069 3C 2px -0.020200 -0.302838 -0.130588 0.132699 0.361385 -0.456730
1070 3C 2py 0.156013 0.454925 -0.078324 -0.455580 0.002157 0.734029
1071 4C 1s -0.029055 0.028665 -0.000079 0.071598 -0.054860 -0.058408
1072 4C 2s 0.017478 -0.017187 0.000075 -0.072269 0.055391 0.114560
1073 4C 1pz -0.044487 0.038011 -0.267278 0.016610 -0.028041 -0.017484
1074 4C 1px -0.089325 0.054695 0.070114 -0.000274 -0.087943 -0.030619
1075 4C 1py -0.133286 0.150484 0.041930 0.106852 -0.032580 -0.060271
1076 4C 3s 0.558378 -0.551508 0.001085 -1.095608 0.839370 0.184051
1077 4C 2pz -0.093491 0.107075 -0.497848 0.066373 -0.116944 -0.216940
1078 4C 2px -0.133474 0.217205 0.130442 -0.010471 -0.371230 -0.379363
1079 4C 2py -0.370569 0.318087 0.077903 0.441055 -0.126145 -0.745664
1080 5C 1s -0.039337 -0.010776 0.000051 0.011668 0.089452 0.058415
1081 5C 2s 0.023604 0.006455 -0.000074 -0.011784 -0.090311 -0.114547
1082 5C 1pz -0.058323 -0.011883 0.267264 -0.007317 0.032052 0.017828
1083 5C 1px -0.216320 -0.060841 -0.070128 0.019274 0.115726 0.067575
1084 5C 1py -0.010296 0.025556 -0.042012 -0.079264 0.012063 0.000961
1085 5C 3s 0.756834 0.207523 -0.000612 -0.178512 -1.368669 -0.184359
1086 5C 2pz -0.136431 -0.047688 0.497821 -0.032521 0.131613 0.221162
1087 5C 2px -0.527115 -0.140790 -0.130389 0.079645 0.472175 0.835531
1088 5C 2py 0.010910 -0.069147 -0.078194 -0.341002 0.051660 0.011974
1089 6H 1s -0.012182 -0.046558 0.000031 -0.016818 -0.007017 -0.049198
1090 6H 2s -0.286435 -1.094718 -0.000030 -1.085921 -0.451375 -1.035972
1091 7H 1s 0.034221 -0.033820 -0.000027 0.014469 -0.011055 0.049223
1092 7H 2s 0.804915 -0.795225 -0.001153 0.933437 -0.714297 1.036525
1093 8H 1s 0.046364 0.012724 0.000084 0.002369 0.018029 -0.049226
1094 8H 2s 1.090897 0.299383 0.000238 0.152412 1.165334 -1.037109
1095 9H 1s 0.012176 0.046558 0.000041 -0.016825 -0.006968 0.049205
1096 9H 2s 0.286584 1.094688 -0.000346 -1.085835 -0.450840 1.036291
1097 10H 1s -0.034221 0.033823 -0.000027 0.014464 -0.011106 -0.049208
1098 10H 2s -0.805056 0.795015 -0.001173 0.933432 -0.715405 -1.035789
1099 11H 1s -0.046366 -0.012728 0.000076 0.002358 0.018068 0.049204
1100 11H 2s -1.090878 -0.299161 0.000541 0.152066 1.166366 1.036056
1101 30 31 32 33 34 35
1102 0.31852 0.31853 0.33220 0.33222 0.54993 0.57251
1103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1104 -------- -------- -------- -------- -------- --------
1105 0C 1s 0.019311 -0.086754 -0.052846 0.024357 0.113911 -0.000056
1106 0C 2s -0.013951 0.062254 0.017875 -0.008299 -0.078246 0.000009
1107 0C 1pz 0.010880 0.003933 0.036162 0.078179 -0.001294 -0.089296
1108 0C 1px 0.000974 0.141342 0.120126 0.207235 -0.092429 -0.247374
1109 0C 1py 0.067503 -0.211322 0.028809 0.150798 0.148477 -0.154316
1110 0C 3s -0.412460 1.856341 1.599158 -0.736368 -2.909391 0.002112
1111 0C 2pz 0.237789 0.061072 0.224537 0.487172 -0.011278 -0.807702
1112 0C 2px 0.502360 0.868132 0.728795 1.299461 -1.157351 -2.236747
1113 0C 2py 0.671501 -1.062223 0.208805 0.925728 1.859930 -1.396782
1114 1C 1s 0.065394 0.060195 -0.005539 0.057913 -0.113907 0.000044
1115 1C 2s -0.047002 -0.043191 0.001905 -0.019621 0.078242 -0.000027
1116 1C 1pz 0.044176 0.048627 0.043092 0.014969 -0.044212 -0.046479
1117 1C 1px 0.061463 0.102364 0.250761 0.042533 -0.076685 -0.266053
1118 1C 1py 0.178120 0.138022 -0.145041 0.023813 -0.150837 0.148925
1119 1C 3s -1.398443 -1.288472 0.167002 -1.752280 2.908942 -0.001732
1120 1C 2pz 0.172449 0.330178 0.269171 0.083274 -0.550207 -0.414804
1121 1C 2px -0.037409 0.947168 1.563421 0.247159 -0.962169 -2.374793
1122 1C 2py 1.158139 0.516091 -0.899971 0.115454 -1.889382 1.329267
1123 2C 1s -0.084780 0.026654 0.047516 0.033601 0.113893 -0.000036
1124 2C 2s 0.060839 -0.019126 -0.016105 -0.011363 -0.078243 0.000016
1125 2C 1pz -0.061889 0.025249 -0.015190 0.040370 0.044372 0.043285
1126 2C 1px -0.240714 0.073402 0.043028 0.011619 0.169149 -0.015756
1127 2C 1py 0.007882 0.038041 -0.167784 0.237406 0.002621 0.301291
1128 2C 3s 1.813469 -0.570679 -1.436958 -1.017091 -2.908548 0.001170
1129 2C 2pz -0.305081 0.220485 -0.102528 0.245926 0.561182 0.391634
1130 2C 2px -1.298496 0.362105 0.237219 0.050777 2.116835 -0.143041
1131 2C 2py 0.227738 0.796355 -1.046233 1.478001 0.030665 2.726537
1132 3C 1s 0.019438 -0.086731 0.052927 -0.024164 -0.113909 0.000045
1133 3C 2s -0.014017 0.062242 -0.017929 0.008168 0.078239 -0.000020
1134 3C 1pz -0.010911 -0.003753 0.036193 0.078178 -0.001270 0.090323
1135 3C 1px -0.001038 -0.140792 0.120262 0.207497 -0.092201 0.250264
1136 3C 1py -0.067622 0.211651 0.028639 0.150361 0.148605 0.156063
1137 3C 3s -0.416016 1.855666 -1.601036 0.731902 2.909354 -0.000998
1138 3C 2pz -0.237974 -0.059985 0.225051 0.487002 -0.010829 0.806272
1139 3C 2px -0.502734 -0.865015 0.730834 1.300574 -1.156162 2.233787
1140 3C 2py -0.672057 1.064107 0.208557 0.922795 1.860651 1.392699
1141 4C 1s 0.065468 0.060093 0.005344 -0.057949 0.113912 -0.000035
1142 4C 2s -0.047032 -0.043148 -0.001768 0.019646 -0.078247 0.000039
1143 4C 1pz -0.044118 -0.048539 0.043205 0.015002 -0.044179 0.045981
1144 4C 1px -0.061082 -0.101942 0.250976 0.042646 -0.076458 0.263075
1145 4C 1py -0.178385 -0.138181 -0.144581 0.023850 -0.150973 -0.147155
1146 4C 3s -1.400644 -1.285669 -0.162458 1.753133 -2.909172 0.000837
1147 4C 2pz -0.172093 -0.329710 0.269875 0.083716 -0.549973 0.416007
1148 4C 2px 0.039691 -0.944891 1.564525 0.249194 -0.960830 2.379940
1149 4C 2py -1.159671 -0.517020 -0.897230 0.114935 -1.890244 -1.330222
1150 5C 1s -0.084815 0.026529 -0.047402 -0.033759 -0.113898 0.000049
1151 5C 2s 0.060852 -0.019071 0.016028 0.011473 0.078236 -0.000040
1152 5C 1pz 0.061827 -0.025197 -0.015239 0.040486 0.044380 -0.043821
1153 5C 1px 0.240760 -0.073339 0.042722 0.012016 0.169141 0.015864
1154 5C 1py -0.008461 -0.037781 -0.167723 0.237449 0.002362 -0.304878
1155 5C 3s 1.814636 -0.567181 1.434345 1.020773 2.908841 -0.001491
1156 5C 2pz 0.304659 -0.220213 -0.102721 0.246738 0.560981 -0.391429
1157 5C 2px 1.298766 -0.361826 0.235411 0.053092 2.117030 0.141098
1158 5C 2py -0.231099 -0.795070 -1.044618 1.479267 0.029102 -2.722060
1159 6H 1s -0.002586 0.012429 0.131670 -0.060401 0.159662 -0.000010
1160 6H 2s -0.174653 0.779948 -0.122582 0.055109 -0.902326 0.000443
1161 7H 1s -0.009249 -0.008712 0.013597 -0.144216 -0.159642 0.000010
1162 7H 2s -0.588540 -0.540743 -0.011793 0.133942 0.902285 -0.000334
1163 8H 1s 0.012098 -0.003933 -0.118153 -0.083793 0.159598 0.000046
1164 8H 2s 0.762637 -0.238987 0.108989 0.078258 -0.902084 0.000256
1165 9H 1s -0.002932 0.012360 -0.131654 0.060427 -0.159642 0.000228
1166 9H 2s -0.174021 0.780071 0.121811 -0.056925 0.902312 -0.000403
1167 10H 1s -0.009453 -0.008463 -0.013547 0.144232 0.159662 -0.000084
1168 10H 2s -0.588340 -0.541000 0.013416 -0.133651 -0.902306 0.000337
1169 11H 1s 0.012210 -0.003613 0.118146 0.083822 -0.159594 0.000185
1170 11H 2s 0.762514 -0.239394 -0.109972 -0.076894 0.902074 -0.000464
1171 36 37 38 39 40 41
1172 0.57282 0.59718 0.63277 0.66880 0.66882 0.68726
1173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1174 -------- -------- -------- -------- -------- --------
1175 0C 1s 0.000017 0.000088 -0.007409 -0.005530 0.066187 -0.000035
1176 0C 2s -0.000042 -0.000189 0.164725 0.004131 -0.048253 -0.000065
1177 0C 1pz 0.110950 0.417166 0.000801 0.165730 0.013263 0.064488
1178 0C 1px 0.307729 -0.109683 0.132596 0.466318 -0.038268 -0.017225
1179 0C 1py 0.192085 -0.065395 -0.214289 0.276543 0.146527 -0.010234
1180 0C 3s -0.000592 -0.002051 0.031926 -0.014721 0.174866 -0.000047
1181 0C 2pz -0.146999 -0.290277 -0.001232 -0.175950 -0.014832 -0.060028
1182 0C 2px -0.407600 0.075319 -0.164752 -0.487335 -0.053474 0.016198
1183 0C 2py -0.254107 0.046953 0.265798 -0.306366 -0.003773 0.009437
1184 1C 1s -0.000017 -0.000106 -0.007421 0.060055 -0.028352 -0.000006
1185 1C 2s -0.000030 0.000051 0.164727 -0.043818 0.020725 -0.000142
1186 1C 1pz -0.056880 0.417118 -0.063298 -0.003865 -0.093274 -0.487534
1187 1C 1px -0.324729 -0.109793 -0.110153 -0.151594 -0.471157 0.128543
1188 1C 1py 0.181616 -0.065747 -0.217646 0.230168 0.194729 0.076721
1189 1C 3s 0.000210 0.002205 0.031754 0.158914 -0.074823 0.000081
1190 1C 2pz 0.079692 -0.290655 0.078472 0.044699 0.079818 0.453901
1191 1C 2px 0.455680 0.075686 0.136359 0.231680 0.466819 -0.119905
1192 1C 2py -0.254981 0.044161 0.270191 -0.104229 -0.272667 -0.071630
1193 2C 1s 0.000027 0.000087 -0.007329 -0.054566 -0.037875 0.000050
1194 2C 2s -0.000104 -0.000064 0.164719 0.040110 0.027703 -0.000262
1195 2C 1pz -0.053987 0.417292 -0.064717 0.015174 -0.088081 -0.552249
1196 2C 1px 0.019680 -0.109316 -0.243349 -0.132261 -0.055932 0.144917
1197 2C 1py -0.374894 -0.065841 -0.003415 0.318774 -0.463197 0.087039
1198 2C 3s -0.000288 -0.002150 0.032375 -0.144260 -0.100083 0.000219
1199 2C 2pz 0.071561 -0.289899 0.080229 -0.053711 0.067278 0.514365
1200 2C 2px -0.025731 0.077754 0.302129 -0.001561 -0.039245 -0.134615
1201 2C 2py 0.496919 0.045920 0.004755 -0.339962 0.490167 -0.081085
1202 3C 1s -0.000033 -0.000086 -0.007414 -0.005499 0.066189 -0.000031
1203 3C 2s -0.000153 0.000185 0.164728 0.004413 -0.048247 -0.000085
1204 3C 1pz 0.110096 0.417162 -0.000761 -0.165711 -0.013389 -0.064476
1205 3C 1px 0.305363 -0.109703 -0.132582 -0.466292 0.038030 0.017218
1206 3C 1py 0.190635 -0.065371 0.214303 -0.276559 -0.146692 0.010194
1207 3C 3s 0.000716 0.002041 0.032000 -0.014357 0.174924 -0.000055
1208 3C 2pz -0.154580 -0.290271 0.001280 0.175920 0.015008 0.059982
1209 3C 2px -0.428625 0.075342 0.164869 0.487173 0.053866 -0.016183
1210 3C 2py -0.267187 0.046929 -0.265624 0.306555 0.004065 -0.009423
1211 4C 1s 0.000022 0.000106 -0.007415 0.060071 -0.028327 -0.000011
1212 4C 2s -0.000143 -0.000049 0.164742 -0.043696 0.020901 -0.000121
1213 4C 1pz -0.057361 0.417133 0.063289 0.003950 0.093264 0.487502
1214 4C 1px -0.327324 -0.109785 0.110102 0.151979 0.470963 -0.128548
1215 4C 1py 0.182927 -0.065755 0.217677 -0.230326 -0.194576 -0.076682
1216 4C 3s -0.000121 -0.002204 0.031747 0.158733 -0.074733 0.000079
1217 4C 2pz 0.075818 -0.290673 -0.078461 -0.044863 -0.079796 -0.453852
1218 4C 2px 0.433396 0.075669 -0.136227 -0.232369 -0.466521 0.119910
1219 4C 2py -0.242418 0.044176 -0.270350 0.104391 0.272448 0.071618
1220 5C 1s -0.000027 -0.000089 -0.007333 -0.054587 -0.037851 0.000055
1221 5C 2s -0.000073 0.000066 0.164752 0.039942 0.027866 -0.000241
1222 5C 1pz -0.053611 0.417302 0.064684 -0.015268 0.088028 0.552206
1223 5C 1px 0.019451 -0.109351 0.243379 0.132231 0.055953 -0.144971
1224 5C 1py -0.372116 -0.065837 0.003360 -0.319103 0.462922 -0.087034
1225 5C 3s 0.000382 0.002159 0.032654 -0.144114 -0.099925 0.000173
1226 5C 2pz 0.075263 -0.289908 -0.080180 0.053868 -0.067194 -0.514324
1227 5C 2px -0.027007 0.077790 -0.302029 0.001713 0.039263 0.134651
1228 5C 2py 0.522557 0.045913 -0.004663 0.340512 -0.489732 0.081076
1229 6H 1s -0.000035 0.000103 -0.340557 -0.025816 0.303659 -0.000118
1230 6H 2s 0.000026 -0.000751 0.101718 0.013497 -0.157643 0.000108
1231 7H 1s -0.000009 -0.000228 -0.340655 0.275340 -0.130338 0.000004
1232 7H 2s -0.000057 0.000783 0.101816 -0.143083 0.067506 0.000186
1233 8H 1s 0.000090 0.000106 -0.340231 -0.250747 -0.174029 0.000317
1234 8H 2s -0.000221 -0.000762 0.101655 0.129894 0.090177 -0.000310
1235 9H 1s -0.000104 -0.000088 -0.340581 -0.025446 0.303674 -0.000116
1236 9H 2s 0.000156 0.000753 0.101767 0.013386 -0.157646 0.000089
1237 10H 1s 0.000017 0.000227 -0.340599 0.275471 -0.130138 -0.000002
1238 10H 2s 0.000021 -0.000783 0.101754 -0.143166 0.067448 0.000210
1239 11H 1s -0.000120 -0.000119 -0.340181 -0.250937 -0.173819 0.000341
1240 11H 2s 0.000239 0.000759 0.101666 0.129999 0.090110 -0.000326
1241 42 43 44 45 46 47
1242 0.68728 0.70985 0.71997 0.71998 0.74105 0.74109
1243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1244 -------- -------- -------- -------- -------- --------
1245 0C 1s -0.000053 -0.013191 0.035878 -0.029693 0.000033 0.000023
1246 0C 2s -0.000372 -0.510321 0.230282 -0.190834 0.000185 0.000013
1247 0C 1pz 0.600444 -0.001509 0.103167 0.123016 -0.605457 0.094113
1248 0C 1px -0.157701 -0.097381 0.319951 0.314415 0.158622 -0.025097
1249 0C 1py -0.094273 0.156758 0.121228 0.261308 0.094944 -0.014955
1250 0C 3s 0.000392 0.428493 -0.007549 0.006367 0.000256 0.000401
1251 0C 2pz -0.559203 0.000625 -0.119852 -0.143206 0.924533 -0.143697
1252 0C 2px 0.146890 0.015596 -0.350218 -0.384417 -0.242132 0.038454
1253 0C 2py 0.087818 -0.025275 -0.177272 -0.274478 -0.145319 0.022774
1254 1C 1s 0.000023 -0.013193 0.043662 0.016171 -0.000029 -0.000031
1255 1C 2s -0.000459 -0.510314 0.280357 0.104079 -0.000189 -0.000066
1256 1C 1pz 0.356086 0.046110 -0.049283 0.070019 0.220849 -0.571375
1257 1C 1px -0.093358 0.081002 -0.200797 0.431744 -0.058576 0.149860
1258 1C 1py -0.055891 0.159285 0.022515 -0.274863 -0.034502 0.090054
1259 1C 3s 0.000595 0.428219 -0.008723 -0.003865 -0.000200 -0.000554
1260 1C 2pz -0.331440 -0.007218 0.044380 -0.086228 -0.337205 0.872573
1261 1C 2px 0.086992 -0.012944 0.210641 -0.510891 0.089544 -0.228732
1262 1C 2py 0.052172 -0.025680 -0.070704 0.303579 0.052978 -0.137396
1263 2C 1s -0.000020 -0.013172 0.007783 0.045911 -0.000063 -0.000031
1264 2C 2s -0.000389 -0.510387 0.050094 0.294799 -0.000343 -0.000219
1265 2C 1pz -0.244172 0.047434 0.073578 -0.034060 0.384297 0.477115
1266 2C 1px 0.064002 0.178271 -0.042061 -0.077767 -0.100677 -0.124955
1267 2C 1py 0.038747 0.002554 0.535912 -0.092643 -0.060444 -0.075186
1268 2C 3s 0.000244 0.427857 -0.001617 -0.008894 0.000080 0.000100
1269 2C 2pz 0.227341 -0.007643 -0.088019 0.025453 -0.586887 -0.728623
1270 2C 2px -0.059279 -0.027989 0.039998 0.037574 0.153762 0.190775
1271 2C 2py -0.036190 -0.000336 -0.623634 0.107012 0.092250 0.114850
1272 3C 1s -0.000046 -0.013192 -0.035846 0.029732 -0.000040 -0.000021
1273 3C 2s -0.000361 -0.510332 -0.230311 0.190760 -0.000252 -0.000028
1274 3C 1pz -0.600450 0.001572 0.103083 0.123043 -0.605457 0.094164
1275 3C 1px 0.157731 0.097232 0.319708 0.314676 0.158630 -0.025134
1276 3C 1py 0.094189 -0.156852 0.121074 0.261449 0.094883 -0.014961
1277 3C 3s 0.000342 0.428436 0.007503 -0.006318 -0.000172 -0.000384
1278 3C 2pz 0.559209 -0.000655 -0.119626 -0.143273 0.924526 -0.143755
1279 3C 2px -0.146908 -0.015276 -0.349488 -0.384786 -0.242150 0.038530
1280 3C 2py -0.087759 0.025438 -0.176983 -0.274872 -0.145255 0.022758
1281 4C 1s 0.000016 -0.013195 -0.043645 -0.016222 0.000029 0.000032
1282 4C 2s -0.000421 -0.510312 -0.280372 -0.104086 0.000110 0.000053
1283 4C 1pz -0.356108 -0.046113 -0.049264 0.070125 0.220886 -0.571350
1284 4C 1px 0.093400 -0.080899 -0.200406 0.431827 -0.058597 0.149884
1285 4C 1py 0.055928 -0.159332 0.022280 -0.274856 -0.034499 0.090044
1286 4C 3s 0.000594 0.428330 0.008929 0.003746 0.000275 0.000564
1287 4C 2pz 0.331505 0.007252 0.044460 -0.086370 -0.337269 0.872547
1288 4C 2px -0.087017 0.012925 0.210677 -0.511044 0.089518 -0.228772
1289 4C 2py -0.052184 0.025739 -0.070667 0.303691 0.052907 -0.137415
1290 5C 1s -0.000013 -0.013172 -0.007834 -0.045904 0.000059 0.000026
1291 5C 2s -0.000403 -0.510370 -0.050058 -0.294845 0.000272 0.000216
1292 5C 1pz 0.244188 -0.047496 0.073627 -0.034033 0.384323 0.477076
1293 5C 1px -0.064067 -0.178238 -0.042004 -0.077799 -0.100717 -0.124983
1294 5C 1py -0.038779 -0.002399 0.535860 -0.092181 -0.060473 -0.075180
1295 5C 3s 0.000228 0.427950 0.001492 0.009120 -0.000007 -0.000080
1296 5C 2pz -0.227401 0.007723 -0.088119 0.025483 -0.586930 -0.728581
1297 5C 2px 0.059320 0.027975 0.040056 0.037638 0.153769 0.190849
1298 5C 2py 0.036212 0.000176 -0.623972 0.106718 0.092306 0.114831
1299 6H 1s -0.000586 -0.321085 0.337191 -0.279329 0.000300 0.000149
1300 6H 2s 0.000205 0.072962 -0.131743 0.109402 0.000059 -0.000078
1301 7H 1s -0.000210 -0.321173 0.410553 0.152188 -0.000289 -0.000329
1302 7H 2s 0.000012 0.073030 -0.160506 -0.059605 -0.000038 0.000218
1303 8H 1s -0.000393 -0.321108 0.073239 0.431700 -0.000628 -0.000327
1304 8H 2s 0.000029 0.072583 -0.028627 -0.168520 0.000347 0.000264
1305 9H 1s -0.000556 -0.321113 -0.337055 0.279478 -0.000390 -0.000155
1306 9H 2s 0.000178 0.072965 0.131632 -0.109521 -0.000027 0.000059
1307 10H 1s -0.000218 -0.321134 -0.410450 -0.152521 0.000227 0.000316
1308 10H 2s 0.000045 0.073024 0.160481 0.059755 0.000017 -0.000230
1309 11H 1s -0.000371 -0.321036 -0.073535 -0.431680 0.000547 0.000294
1310 11H 2s -0.000004 0.072541 0.028772 0.168520 -0.000337 -0.000234
1311 48 49 50 51 52 53
1312 0.81762 0.88145 0.89125 0.89128 0.96629 0.96633
1313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1314 -------- -------- -------- -------- -------- --------
1315 0C 1s 0.000004 -0.006075 0.017471 -0.013400 -0.000630 -0.012308
1316 0C 2s -0.000090 -0.023959 -0.081330 0.062121 0.025439 0.487853
1317 0C 1pz 0.429440 -0.002722 -0.009319 -0.017688 0.061520 -0.006002
1318 0C 1px -0.112590 -0.279536 0.241880 -0.254699 0.155914 -0.296898
1319 0C 1py -0.067714 0.449467 -0.463677 0.312466 0.130534 0.458053
1320 0C 3s 0.000269 1.576479 -0.382482 0.293787 -0.029925 -0.565930
1321 0C 2pz -1.040520 0.010879 0.032553 0.057573 -0.158774 0.013228
1322 0C 2px 0.272886 1.114807 -0.658423 0.733761 -0.413699 0.538450
1323 0C 2py 0.164232 -1.792546 1.306083 -0.858802 -0.317632 -0.816249
1324 1C 1s 0.000009 0.006076 0.002882 0.021832 -0.010981 -0.005611
1325 1C 2s 0.000010 0.024057 -0.013435 -0.101505 0.435012 0.222001
1326 1C 1pz -0.429546 -0.132847 -0.011383 -0.165061 0.136733 0.034109
1327 1C 1px 0.112763 -0.232247 0.020140 -0.293452 0.296275 -0.052833
1328 1C 1py 0.067658 -0.456532 -0.106167 -0.557911 0.373803 0.304963
1329 1C 3s 0.000160 -1.576450 -0.062804 -0.478226 -0.504130 -0.257031
1330 1C 2pz 1.040604 0.529921 0.026518 0.461616 -0.256411 -0.038900
1331 1C 2px -0.273242 0.926369 -0.086066 0.823584 -0.596062 0.221697
1332 1C 2py -0.163846 1.820902 0.313509 1.556371 -0.633073 -0.617446
1333 2C 1s -0.000019 -0.006084 -0.020351 -0.008430 -0.010351 0.006702
1334 2C 2s 0.000005 -0.024063 0.094402 0.039127 0.409779 -0.265946
1335 2C 1pz 0.429527 0.135226 0.158739 0.055498 0.133500 -0.050956
1336 2C 1px -0.112791 0.511538 0.585522 0.246390 0.437392 -0.296670
1337 2C 1py -0.067525 0.007325 0.033982 -0.058265 0.119552 0.170676
1338 2C 3s 0.000072 1.576215 0.445759 0.184874 -0.474793 0.308495
1339 2C 2pz -1.040638 -0.539932 -0.445808 -0.150562 -0.251932 0.071519
1340 2C 2px 0.273105 -2.039995 -1.634922 -0.690107 -0.778939 0.538844
1341 2C 2py 0.163660 -0.029189 -0.108123 0.194833 -0.303182 -0.443166
1342 3C 1s -0.000001 0.006075 0.017477 -0.013393 0.000638 0.012308
1343 3C 2s -0.000123 0.023972 -0.081296 0.062162 -0.025430 -0.487867
1344 3C 1pz -0.429452 -0.002806 0.009248 0.017748 0.061498 -0.006086
1345 3C 1px 0.112581 -0.279560 -0.241973 0.254737 0.155885 -0.297025
1346 3C 1py 0.067668 0.449427 0.463668 -0.312404 0.130525 0.457982
1347 3C 3s 0.000163 -1.576441 -0.382573 0.293753 0.029933 0.565941
1348 3C 2pz 1.040550 0.010888 -0.032434 -0.057685 -0.158732 0.013405
1349 3C 2px -0.272830 1.114510 0.658641 -0.733785 -0.413548 0.538739
1350 3C 2py -0.164143 -1.792649 -1.306165 0.858639 -0.317698 -0.816085
1351 4C 1s 0.000008 -0.006072 0.002890 0.021828 0.010978 0.005618
1352 4C 2s 0.000010 -0.024040 -0.013347 -0.101534 -0.434986 -0.222013
1353 4C 1pz 0.429532 -0.132852 0.011392 0.165066 0.136745 0.034076
1354 4C 1px -0.112836 -0.232225 -0.020144 0.293483 0.296292 -0.052887
1355 4C 1py -0.067618 -0.456571 0.106160 0.557896 0.373780 0.304964
1356 4C 3s 0.000142 1.576572 -0.062630 -0.478167 0.504075 0.257145
1357 4C 2pz -1.040579 0.529861 -0.026535 -0.461599 -0.256394 -0.038858
1358 4C 2px 0.273442 0.925950 0.086111 -0.823589 -0.596001 0.221861
1359 4C 2py 0.163736 1.821236 -0.313411 -1.556304 -0.633022 -0.617514
1360 5C 1s -0.000015 0.006079 -0.020345 -0.008436 0.010347 -0.006709
1361 5C 2s 0.000038 0.024058 0.094452 0.039055 -0.409747 0.265931
1362 5C 1pz -0.429508 0.135296 -0.158791 -0.055530 0.133542 -0.050951
1363 5C 1px 0.112818 0.511563 -0.585495 -0.246398 0.437360 -0.296629
1364 5C 1py 0.067575 0.007308 -0.034031 0.058250 0.119636 0.170720
1365 5C 3s 0.000169 -1.576421 0.445667 0.184770 0.474742 -0.308560
1366 5C 2pz 1.040617 -0.539992 0.445867 0.150622 -0.251985 0.071519
1367 5C 2px -0.273135 -2.040118 1.634771 0.690066 -0.778804 0.538803
1368 5C 2py -0.163791 -0.028725 0.108183 -0.194797 -0.303342 -0.443331
1369 6H 1s -0.000027 -0.172558 0.322636 -0.247510 -0.020252 -0.392333
1370 6H 2s -0.000472 1.031399 -1.072937 0.822737 0.060130 1.160959
1371 7H 1s -0.000184 0.172486 0.053026 0.403175 -0.349978 -0.178724
1372 7H 2s 0.000167 -1.031131 -0.176364 -1.340639 1.035513 0.528646
1373 8H 1s -0.000156 -0.172629 -0.375674 -0.155635 -0.329716 0.213707
1374 8H 2s 0.000080 1.031147 1.249067 0.517655 0.975546 -0.632808
1375 9H 1s -0.000060 0.172557 0.322648 -0.247498 0.020274 0.392327
1376 9H 2s -0.000461 -1.031363 -1.073031 0.822671 -0.060197 -1.160965
1377 10H 1s -0.000189 -0.172467 0.053036 0.403179 0.349977 0.178742
1378 10H 2s 0.000170 1.031143 -0.176360 -1.340616 -1.035459 -0.528686
1379 11H 1s -0.000127 0.172614 -0.375678 -0.155652 0.329717 -0.213723
1380 11H 2s 0.000075 -1.031164 1.249010 0.517678 -0.975480 0.632818
1381 54 55 56 57 58 59
1382 1.03081 1.03907 1.12417 1.12423 1.27992 1.27995
1383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1384 -------- -------- -------- -------- -------- --------
1385 0C 1s -0.004161 -0.000001 -0.017300 -0.027072 -0.002211 0.005610
1386 0C 2s -0.563407 -0.001570 -0.531478 -0.832230 -0.176498 0.503206
1387 0C 1pz 0.001280 0.157250 -0.110997 0.070684 0.029429 0.012976
1388 0C 1px 0.180400 0.436119 -0.316342 0.182055 0.000021 0.279806
1389 0C 1py -0.293001 0.270857 -0.177002 0.145410 0.186987 -0.384850
1390 0C 3s 0.876976 0.002877 1.715923 2.686438 -0.325620 1.038045
1391 0C 2pz 0.000798 -1.063232 0.622095 -0.397854 -0.381942 -0.137809
1392 0C 2px -0.232614 -2.945948 1.697393 -1.143095 -0.831878 -1.061332
1393 0C 2py 0.393379 -1.836212 1.118334 -0.619951 -1.038283 0.896785
1394 1C 1s -0.004161 -0.000013 0.014796 -0.028520 0.004247 0.004295
1395 1C 2s -0.563278 -0.001727 0.454961 -0.876346 0.358789 0.394844
1396 1C 1pz -0.086523 0.080673 -0.063780 -0.024083 -0.070843 -0.105350
1397 1C 1px -0.152285 0.462712 -0.350500 -0.166146 -0.074983 -0.228089
1398 1C 1py -0.296037 -0.260061 0.179963 0.124382 -0.324592 -0.288667
1399 1C 3s 0.876744 0.002437 -1.468540 2.829828 0.701805 0.831262
1400 1C 2pz 0.116072 -0.546915 0.326511 0.195762 0.074966 0.401756
1401 1C 2px 0.209390 -3.131490 1.911997 1.038587 -0.489981 1.255716
1402 1C 2py 0.388692 1.753472 -1.117793 -0.489136 1.293556 0.456980
1403 2C 1s -0.004169 -0.000013 0.032095 -0.001440 0.005982 -0.000886
1404 2C 2s -0.563476 -0.001660 0.986257 -0.044192 0.524858 -0.098531
1405 2C 1pz -0.087823 -0.076493 -0.005298 0.064112 -0.122599 0.040855
1406 2C 1px -0.332751 0.026837 -0.031762 -0.021827 -0.475058 0.091017
1407 2C 1py -0.003158 -0.530666 0.019571 0.443752 0.013548 0.107776
1408 2C 3s 0.877057 0.002633 -3.184866 0.142943 1.061259 -0.237707
1409 2C 2pz 0.115353 0.516058 -0.039934 -0.356710 0.310675 -0.264911
1410 2C 2px 0.442166 -0.186194 -0.084624 0.134292 1.331993 -0.199951
1411 2C 2py -0.004121 3.588819 -0.113298 -2.490384 -0.246922 -1.350372
1412 3C 1s -0.004162 -0.000021 0.017287 0.027081 0.001640 -0.005796
1413 3C 2s -0.563392 -0.001570 0.531455 0.832257 0.162744 -0.507667
1414 3C 1pz -0.001323 -0.157243 -0.110985 0.070695 0.029637 0.012326
1415 3C 1px -0.180453 -0.436087 -0.316334 0.182040 0.000000 0.277708
1416 3C 1py 0.292957 -0.270901 -0.177025 0.145413 0.188454 -0.385670
1417 3C 3s 0.876918 0.002531 -1.715984 -2.686369 0.365800 -1.024953
1418 3C 2pz -0.000676 1.063186 0.621986 -0.398034 -0.382973 -0.134644
1419 3C 2px 0.232788 2.945713 1.697172 -1.143319 -0.831127 -1.050853
1420 3C 2py -0.393231 1.836482 1.118515 -0.620305 -1.046810 0.900329
1421 4C 1s -0.004161 -0.000001 -0.014784 0.028525 -0.003779 -0.004740
1422 4C 2s -0.563314 -0.001696 -0.454882 0.876344 -0.347498 -0.405568
1423 4C 1pz 0.086526 -0.080712 -0.063805 -0.024084 -0.070850 -0.104849
1424 4C 1px 0.152279 -0.462780 -0.350576 -0.166101 -0.074093 -0.226080
1425 4C 1py 0.296052 0.259949 0.179973 0.124353 -0.326183 -0.288771
1426 4C 3s 0.876901 0.002246 1.468403 -2.829963 -0.734663 -0.800237
1427 4C 2pz -0.116073 0.546936 0.326526 0.195743 0.075264 0.398922
1428 4C 2px -0.209326 3.131580 1.911979 1.038258 -0.493925 1.244607
1429 4C 2py -0.388782 -1.753573 -1.118000 -0.489034 1.302578 0.456935
1430 5C 1s -0.004169 -0.000026 -0.032095 0.001427 -0.005880 0.001515
1431 5C 2s -0.563535 -0.001652 -0.986222 0.044135 -0.522408 0.113718
1432 5C 1pz 0.087851 0.076516 -0.005292 0.064127 -0.122353 0.040446
1433 5C 1px 0.332776 -0.026763 -0.031769 -0.021818 -0.475391 0.089757
1434 5C 1py 0.003165 0.530695 0.019526 0.443798 0.015854 0.107190
1435 5C 3s 0.877320 0.002623 3.184945 -0.142834 -1.068546 0.193590
1436 5C 2pz -0.115417 -0.516038 -0.040021 -0.356653 0.309508 -0.262404
1437 5C 2px -0.442232 0.186348 -0.084679 0.134528 1.334022 -0.192217
1438 5C 2py 0.004133 -3.589040 -0.113257 -2.490188 -0.258636 -1.346739
1439 6H 1s 0.252803 0.000797 -0.168705 -0.263940 0.154614 -0.469622
1440 6H 2s -0.721905 -0.002105 -0.123756 -0.193878 0.157535 -0.480487
1441 7H 1s 0.252846 0.000665 0.144261 -0.277933 -0.324715 -0.372372
1442 7H 2s -0.721563 -0.002412 0.106394 -0.204024 -0.331831 -0.381140
1443 8H 1s 0.252874 0.000662 0.312840 -0.014135 -0.483299 0.100963
1444 8H 2s -0.721969 -0.001863 0.229807 -0.010420 -0.494151 0.103807
1445 9H 1s 0.252810 0.000770 0.168715 0.263917 -0.160466 0.467697
1446 9H 2s -0.721879 -0.001939 0.123829 0.193839 -0.164774 0.478117
1447 10H 1s 0.252824 0.000613 -0.144330 0.277940 0.329550 0.367862
1448 10H 2s -0.721606 -0.002277 -0.106363 0.204008 0.337672 0.375652
1449 11H 1s 0.252860 0.000697 -0.312901 0.014188 0.484415 -0.094524
1450 11H 2s -0.722060 -0.001899 -0.229783 0.010432 0.495471 -0.095952
1451 60 61 62 63 64 65
1452 1.28303 1.28309 1.33800 1.58193 1.58200 2.09060
1453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1454 -------- -------- -------- -------- -------- --------
1455 0C 1s 0.046082 0.008115 0.017449 -0.035663 -0.042238 -0.121934
1456 0C 2s 1.108372 0.198007 0.592614 -0.612637 -0.725639 -1.167801
1457 0C 1pz 0.008753 -0.051748 -0.000302 0.071041 -0.062251 -0.000526
1458 0C 1px -0.024836 -0.150207 -0.032565 0.085323 -0.304613 -0.050727
1459 0C 1py 0.097074 -0.078161 0.052322 0.309101 0.113124 0.081702
1460 0C 3s -3.236977 -0.559019 -0.396473 2.002344 2.371213 9.093468
1461 0C 2pz -0.045918 0.266021 0.007995 0.023139 0.002587 0.029295
1462 0C 2px 0.178768 0.786452 0.818945 1.159139 1.305915 3.022623
1463 0C 2py -0.590500 0.379018 -1.316889 -1.790953 -2.163174 -4.862883
1464 1C 1s -0.030003 0.035921 -0.017469 0.054399 -0.009772 0.121917
1465 1C 2s -0.720098 0.865818 -0.592690 0.934575 -0.167822 1.167626
1466 1C 1pz 0.004663 0.035232 -0.015556 -0.074564 0.062781 -0.024117
1467 1C 1px 0.090869 0.130295 -0.027368 -0.096216 0.300069 -0.042182
1468 1C 1py -0.122085 0.006549 -0.053456 -0.313353 -0.101847 -0.083005
1469 1C 3s 2.113684 -2.514999 0.399169 -3.053868 0.548036 -9.091905
1470 1C 2pz -0.008756 -0.202324 0.389715 0.818488 -0.138754 1.437757
1471 1C 2px -0.442745 -0.705654 0.682412 1.436575 -0.212049 2.512028
1472 1C 2py 0.684032 -0.110018 1.338170 2.803166 -0.529291 4.939884
1473 2C 1s -0.016025 -0.043983 0.017483 -0.018739 0.051980 -0.121899
1474 2C 2s -0.383123 -1.058920 0.592517 -0.321942 0.893075 -1.167522
1475 2C 1pz 0.014780 -0.031357 0.015881 0.072262 -0.065428 0.024510
1476 2C 1px -0.043621 -0.083048 0.060250 0.094673 -0.311670 0.093072
1477 2C 1py 0.166379 -0.061464 0.000987 0.301594 0.103753 0.001360
1478 2C 3s 1.134280 3.083547 -0.400805 1.052215 -2.918445 9.091168
1479 2C 2pz -0.068738 0.187150 -0.397267 -0.279726 0.798547 -1.465372
1480 2C 2px 0.253118 0.527116 -1.500793 -1.086281 3.005607 -5.533524
1481 2C 2py -0.858642 0.313041 -0.022022 0.032846 0.060360 -0.078047
1482 3C 1s 0.046097 0.008034 -0.017457 -0.035656 -0.042244 0.121930
1483 3C 2s 1.109689 0.190460 -0.592777 -0.612659 -0.725639 1.167753
1484 3C 1pz -0.008325 0.051853 -0.000359 -0.071006 0.062288 -0.000571
1485 3C 1px 0.025324 0.154040 -0.032667 -0.085242 0.304662 -0.050766
1486 3C 1py -0.095272 0.072441 0.052273 -0.309113 -0.113058 0.081670
1487 3C 3s -3.234302 -0.574189 0.397044 2.002402 2.371054 -9.093215
1488 3C 2pz 0.040528 -0.267044 0.008471 -0.023442 -0.002961 0.029822
1489 3C 2px -0.191577 -0.798737 0.820090 -1.159825 -1.306718 3.023756
1490 3C 2py 0.578191 -0.365038 -1.316240 1.790716 2.162578 -4.862035
1491 4C 1s -0.030053 0.035874 0.017451 0.054401 -0.009765 -0.121928
1492 4C 2s -0.725238 0.861369 0.592347 0.934570 -0.167670 -1.167741
1493 4C 1pz -0.005760 -0.036519 -0.015536 0.074553 -0.062788 -0.024124
1494 4C 1px -0.092242 -0.133220 -0.027266 0.096186 -0.300057 -0.042187
1495 4C 1py 0.117450 -0.009793 -0.053480 0.313343 0.101845 -0.083018
1496 4C 3s 2.102747 -2.524523 -0.397887 -3.054347 0.546770 9.092760
1497 4C 2pz 0.010420 0.207898 0.389728 -0.818507 0.138751 1.437953
1498 4C 2px 0.438435 0.724292 0.682595 -1.436842 0.211806 2.512964
1499 4C 2py -0.666474 0.114069 1.337947 -2.802947 0.529313 4.939726
1500 5C 1s -0.016092 -0.043955 -0.017456 -0.018737 0.051982 0.121912
1501 5C 2s -0.389686 -1.056440 -0.592019 -0.321822 0.893084 1.167658
1502 5C 1pz -0.016291 0.032218 0.015884 -0.072268 0.065440 0.024539
1503 5C 1px 0.037669 0.085422 0.060207 -0.094646 0.311647 0.093079
1504 5C 1py -0.166045 0.062889 0.000950 -0.301593 -0.103742 0.001374
1505 5C 3s 1.120613 3.088692 0.398950 1.051386 -2.919096 -9.092316
1506 5C 2pz 0.072227 -0.191820 -0.397372 0.279733 -0.798714 -1.465720
1507 5C 2px -0.236428 -0.533780 -1.500575 1.086146 -3.005493 -5.533780
1508 5C 2py 0.852962 -0.331111 -0.022615 -0.033046 -0.061027 -0.079104
1509 6H 1s 0.475453 0.079781 0.500418 0.373461 0.442388 0.461615
1510 6H 2s 0.572909 0.096848 0.612915 0.515773 0.611017 1.089713
1511 7H 1s -0.311761 0.367264 -0.500942 -0.569882 0.102421 -0.461635
1512 7H 2s -0.375412 0.443093 -0.613466 -0.787013 0.141429 -1.089660
1513 8H 1s -0.168457 -0.451287 0.501345 0.196324 -0.544706 0.461568
1514 8H 2s -0.202436 -0.544072 0.613743 0.271103 -0.752164 1.089495
1515 9H 1s 0.474165 0.086365 -0.500489 0.373489 0.442390 -0.461609
1516 9H 2s 0.571577 0.103583 -0.612992 0.515851 0.610969 -1.089695
1517 10H 1s -0.306882 0.371858 0.500786 -0.569823 0.102505 0.461640
1518 10H 2s -0.370430 0.447807 0.613294 -0.786972 0.141481 1.089688
1519 11H 1s -0.162402 -0.454010 -0.501113 0.196363 -0.544634 -0.461558
1520 11H 2s -0.196255 -0.546890 -0.613488 0.271105 -0.752122 -1.089497
1521
1522
1523
1524 ********************************
1525 * MULLIKEN POPULATION ANALYSIS *
1526 ********************************
1527
1528-----------------------
1529MULLIKEN ATOMIC CHARGES
1530-----------------------
1531 0 C : -0.125943
1532 1 C : -0.125913
1533 2 C : -0.125943
1534 3 C : -0.125945
1535 4 C : -0.125909
1536 5 C : -0.125943
1537 6 H : 0.125942
1538 7 H : 0.125938
1539 8 H : 0.125917
1540 9 H : 0.125941
1541 10 H : 0.125940
1542 11 H : 0.125918
1543Sum of atomic charges: 0.0000000
1544
1545--------------------------------
1546MULLIKEN REDUCED ORBITAL CHARGES
1547--------------------------------
1548 0 C s : 3.206293 s : 3.206293
1549 pz : 0.993042 p : 2.919650
1550 px : 0.946903
1551 py : 0.979705
1552 1 C s : 3.206277 s : 3.206277
1553 pz : 0.998197 p : 2.919636
1554 px : 0.939773
1555 py : 0.981666
1556 2 C s : 3.206282 s : 3.206282
1557 pz : 0.998437 p : 2.919661
1558 px : 1.000447
1559 py : 0.920776
1560 3 C s : 3.206294 s : 3.206294
1561 pz : 0.993041 p : 2.919651
1562 px : 0.946907
1563 py : 0.979704
1564 4 C s : 3.206273 s : 3.206273
1565 pz : 0.998199 p : 2.919636
1566 px : 0.939776
1567 py : 0.981661
1568 5 C s : 3.206281 s : 3.206281
1569 pz : 0.998435 p : 2.919662
1570 px : 1.000455
1571 py : 0.920772
1572 6 H s : 0.874058 s : 0.874058
1573 7 H s : 0.874062 s : 0.874062
1574 8 H s : 0.874083 s : 0.874083
1575 9 H s : 0.874059 s : 0.874059
1576 10 H s : 0.874060 s : 0.874060
1577 11 H s : 0.874082 s : 0.874082
1578
1579
1580 *******************************
1581 * LOEWDIN POPULATION ANALYSIS *
1582 *******************************
1583
1584----------------------
1585LOEWDIN ATOMIC CHARGES
1586----------------------
1587 0 C : -0.101783
1588 1 C : -0.101771
1589 2 C : -0.101785
1590 3 C : -0.101783
1591 4 C : -0.101766
1592 5 C : -0.101779
1593 6 H : 0.101788
1594 7 H : 0.101776
1595 8 H : 0.101768
1596 9 H : 0.101787
1597 10 H : 0.101778
1598 11 H : 0.101770
1599
1600-------------------------------
1601LOEWDIN REDUCED ORBITAL CHARGES
1602-------------------------------
1603 0 C s : 2.940306 s : 2.940306
1604 pz : 1.006430 p : 3.161477
1605 px : 1.073499
1606 py : 1.081548
1607 1 C s : 2.940322 s : 2.940322
1608 pz : 1.007156 p : 3.161449
1609 px : 1.072495
1610 py : 1.081797
1611 2 C s : 2.940317 s : 2.940317
1612 pz : 1.007177 p : 3.161468
1613 px : 1.080920
1614 py : 1.073371
1615 3 C s : 2.940308 s : 2.940308
1616 pz : 1.006427 p : 3.161476
1617 px : 1.073512
1618 py : 1.081536
1619 4 C s : 2.940314 s : 2.940314
1620 pz : 1.007160 p : 3.161452
1621 px : 1.072504
1622 py : 1.081789
1623 5 C s : 2.940308 s : 2.940308
1624 pz : 1.007181 p : 3.161470
1625 px : 1.080920
1626 py : 1.073370
1627 6 H s : 0.898212 s : 0.898212
1628 7 H s : 0.898224 s : 0.898224
1629 8 H s : 0.898232 s : 0.898232
1630 9 H s : 0.898213 s : 0.898213
1631 10 H s : 0.898222 s : 0.898222
1632 11 H s : 0.898230 s : 0.898230
1633
1634
1635 *****************************
1636 * MAYER POPULATION ANALYSIS *
1637 *****************************
1638
1639 NA - Mulliken gross atomic population
1640 ZA - Total nuclear charge
1641 QA - Mulliken gross atomic charge
1642 VA - Mayer's total valence
1643 BVA - Mayer's bonded valence
1644 FA - Mayer's free valence
1645
1646 ATOM NA ZA QA VA BVA FA
1647 0 C 6.1259 6.0000 -0.1259 3.8883 3.8883 0.0000
1648 1 C 6.1259 6.0000 -0.1259 3.8884 3.8884 0.0000
1649 2 C 6.1259 6.0000 -0.1259 3.8884 3.8884 0.0000
1650 3 C 6.1259 6.0000 -0.1259 3.8883 3.8883 0.0000
1651 4 C 6.1259 6.0000 -0.1259 3.8884 3.8884 0.0000
1652 5 C 6.1259 6.0000 -0.1259 3.8884 3.8884 0.0000
1653 6 H 0.8741 1.0000 0.1259 0.9467 0.9467 -0.0000
1654 7 H 0.8741 1.0000 0.1259 0.9467 0.9467 -0.0000
1655 8 H 0.8741 1.0000 0.1259 0.9468 0.9468 0.0000
1656 9 H 0.8741 1.0000 0.1259 0.9467 0.9467 0.0000
1657 10 H 0.8741 1.0000 0.1259 0.9467 0.9467 -0.0000
1658 11 H 0.8741 1.0000 0.1259 0.9468 0.9468 0.0000
1659
1660 Mayer bond orders larger than 0.100000
1661B( 0-C , 1-C ) : 1.4385 B( 0-C , 3-C ) : 0.1065 B( 0-C , 5-C ) : 1.4386
1662B( 0-C , 6-H ) : 0.9410 B( 1-C , 2-C ) : 1.4386 B( 1-C , 4-C ) : 0.1065
1663B( 1-C , 7-H ) : 0.9410 B( 2-C , 3-C ) : 1.4385 B( 2-C , 5-C ) : 0.1065
1664B( 2-C , 8-H ) : 0.9410 B( 3-C , 4-C ) : 1.4386 B( 3-C , 9-H ) : 0.9410
1665B( 4-C , 5-C ) : 1.4385 B( 4-C , 10-H ) : 0.9410 B( 5-C , 11-H ) : 0.9410
1666
1667
1668-------
1669TIMINGS
1670-------
1671
1672Total SCF time: 0 days 0 hours 0 min 2 sec
1673
1674Total time .... 2.361 sec
1675Sum of individual times .... 2.266 sec ( 96.0%)
1676
1677Fock matrix formation .... 1.766 sec ( 74.8%)
1678 Split-RI-J .... 0.291 sec ( 16.5% of F)
1679 Chain of spheres X .... 1.141 sec ( 64.6% of F)
1680 XC integration .... 0.307 sec ( 17.4% of F)
1681 Basis function eval. .... 0.087 sec ( 28.4% of XC)
1682 Density eval. .... 0.055 sec ( 17.8% of XC)
1683 XC-Functional eval. .... 0.028 sec ( 9.2% of XC)
1684 XC-Potential eval. .... 0.037 sec ( 11.9% of XC)
1685Diagonalization .... 0.013 sec ( 0.6%)
1686Density matrix formation .... 0.002 sec ( 0.1%)
1687Population analysis .... 0.005 sec ( 0.2%)
1688Initial guess .... 0.016 sec ( 0.7%)
1689Orbital Transformation .... 0.000 sec ( 0.0%)
1690Orbital Orthonormalization .... 0.000 sec ( 0.0%)
1691DIIS solution .... 0.019 sec ( 0.8%)
1692SOSCF solution .... 0.035 sec ( 1.5%)
1693Grid generation .... 0.410 sec ( 17.4%)
1694
1695Maximum memory used throughout the entire SCF-calculation: 46.8 MB
1696
1697------------------------- --------------------
1698FINAL SINGLE POINT ENERGY -231.952231075265
1699------------------------- --------------------
1700
1701
1702
1703 ************************************************************
1704 * Program running with 12 parallel MPI-processes *
1705 * working on a common directory *
1706 ************************************************************
1707------------------------------------------------------------------------------
1708 ORCA SCF GRADIENT CALCULATION
1709------------------------------------------------------------------------------
1710
1711 ... reading COSX grid (gridx3)
1712Gradient of the Kohn-Sham DFT energy:
1713Kohn-Sham wavefunction type ... RKS
1714Hartree-Fock exchange scaling ... 0.200
1715Number of operators ... 1
1716Number of atoms ... 12
1717Basis set dimensions ... 66
1718Integral neglect threshold ... 2.5e-11
1719Integral primitive cutoff ... 2.5e-12
1720SHARK Integral package ... ON
1721
1722Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
1723HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
1724RI-J gradient (SHARK) ... done ( 0.1 sec)
1725COSX-gradient ... done ( 0.3 sec)
1726Exchange-correlation gradient ... done
1727
1728------------------
1729CARTESIAN GRADIENT
1730------------------
1731
1732 1 C : 0.000445139 -0.000833020 -0.000013251
1733 2 C : -0.000406990 -0.000789028 -0.000221701
1734 3 C : -0.000924879 -0.000020801 -0.000238817
1735 4 C : -0.000508730 0.000792782 -0.000019206
1736 5 C : 0.000435720 0.000786796 0.000230439
1737 6 C : 0.000939925 0.000058073 0.000256432
1738 7 H : -0.000980167 0.001589777 -0.000020458
1739 8 H : 0.000812391 0.001614362 0.000461930
1740 9 H : 0.001804382 0.000049916 0.000474054
1741 10 H : 0.000996304 -0.001579730 0.000031790
1742 11 H : -0.000810240 -0.001616009 -0.000461996
1743 12 H : -0.001802884 -0.000053116 -0.000479255
1744
1745Difference to translation invariance:
1746 : -0.0000000301 0.0000000033 -0.0000000410
1747
1748Difference to rotation invariance:
1749 : -0.0002176203 -0.0001000729 0.0004287848
1750
1751Norm of the cartesian gradient ... 0.0051234074
1752RMS gradient ... 0.0008539012
1753MAX gradient ... 0.0018043818
1754
1755-------
1756TIMINGS
1757-------
1758
1759Total SCF gradient time ... 0.639 sec
1760
1761One electron gradient .... 0.005 sec ( 0.9%)
1762RI-J Coulomb gradient .... 0.061 sec ( 9.6%)
1763COSX gradient .... 0.258 sec ( 40.4%)
1764XC gradient .... 0.191 sec ( 29.8%)
1765
1766Maximum memory used throughout the entire SCFGRAD-calculation: 35.9 MB
1767
1768 ***************************************
1769 * ORCA property calculations *
1770 ***************************************
1771
1772 ---------------------
1773 Active property flags
1774 ---------------------
1775 (+) Dipole Moment
1776
1777
1778------------------------------------------------------------------------------
1779 ORCA ELECTRIC PROPERTIES CALCULATION
1780------------------------------------------------------------------------------
1781
1782Dipole Moment Calculation ... on
1783Quadrupole Moment Calculation ... off
1784Polarizability Calculation ... off
1785GBWName ... benzeno.gbw
1786Electron density ... benzeno.scfp
1787The origin for moment calculation is the CENTER OF MASS = (-0.000020, -0.000005 -0.000008)
1788
1789-------------
1790DIPOLE MOMENT
1791-------------
1792 X Y Z
1793Electronic contribution: -0.00012 -0.00003 -0.00004
1794Nuclear contribution : 0.00013 0.00003 0.00004
1795 -----------------------------------------
1796Total Dipole Moment : 0.00001 0.00000 0.00000
1797 -----------------------------------------
1798Magnitude (a.u.) : 0.00001
1799Magnitude (Debye) : 0.00003
1800
1801
1802
1803--------------------
1804Rotational spectrum
1805--------------------
1806
1807Rotational constants in cm-1: 0.189452 0.189426 0.094719
1808Rotational constants in MHz : 5679.626410 5678.844237 2839.617672
1809
1810 Dipole components along the rotational axes:
1811x,y,z [a.u.] : -0.000001 0.000013 0.000000
1812x,y,z [Debye]: -0.000002 0.000033 0.000001
1813
1814
1815
1816----------------------------------------------------------------------------
1817 ORCA NUMERICAL FREQUENCIES
1818 (12-process run)
1819----------------------------------------------------------------------------
1820
1821Number of atoms ... 12
1822Central differences ... used
1823Number of displacements ... 72
1824Numerical increment ... 5.000e-03 bohr
1825IR-spectrum generation ... on
1826Raman-spectrum generation ... off
1827Surface Crossing Hessian ... off
1828
1829The output will be reduced. Please look at the following files:
1830SCF program output ... >benzeno.lastscf
1831Integral program output ... >benzeno.lastint
1832Gradient program output ... >benzeno.lastgrad
1833Dipole moment program output ... >benzeno.lastmom
1834AutoCI program output ... >benzeno.lastautoci
1835
1836 << Calculating on displaced geometry 2 (of 72) >>
1837 << Calculating on displaced geometry 3 (of 72) >>
1838 << Calculating on displaced geometry 11 (of 72) >>
1839 << Calculating on displaced geometry 4 (of 72) >>
1840 << Calculating on displaced geometry 7 (of 72) >>
1841 << Calculating on displaced geometry 8 (of 72) >>
1842 << Calculating on displaced geometry 1 (of 72) >>
1843 << Calculating on displaced geometry 6 (of 72) >>
1844 << Calculating on displaced geometry 9 (of 72) >>
1845 << Calculating on displaced geometry 10 (of 72) >>
1846 << Calculating on displaced geometry 12 (of 72) >>
1847 << Calculating on displaced geometry 5 (of 72) >>
1848 << Calculating on displaced geometry 13 (of 72) >>
1849 << Calculating on displaced geometry 14 (of 72) >>
1850 << Calculating on displaced geometry 15 (of 72) >>
1851 << Calculating on displaced geometry 16 (of 72) >>
1852 << Calculating on displaced geometry 17 (of 72) >>
1853 << Calculating on displaced geometry 20 (of 72) >>
1854 << Calculating on displaced geometry 18 (of 72) >>
1855 << Calculating on displaced geometry 19 (of 72) >>
1856 << Calculating on displaced geometry 21 (of 72) >>
1857 << Calculating on displaced geometry 23 (of 72) >>
1858 << Calculating on displaced geometry 22 (of 72) >>
1859 << Calculating on displaced geometry 24 (of 72) >>
1860 << Calculating on displaced geometry 25 (of 72) >>
1861 << Calculating on displaced geometry 26 (of 72) >>
1862 << Calculating on displaced geometry 27 (of 72) >>
1863 << Calculating on displaced geometry 28 (of 72) >>
1864 << Calculating on displaced geometry 29 (of 72) >>
1865 << Calculating on displaced geometry 30 (of 72) >>
1866 << Calculating on displaced geometry 31 (of 72) >>
1867 << Calculating on displaced geometry 33 (of 72) >>
1868 << Calculating on displaced geometry 32 (of 72) >>
1869 << Calculating on displaced geometry 34 (of 72) >>
1870 << Calculating on displaced geometry 35 (of 72) >>
1871 << Calculating on displaced geometry 36 (of 72) >>
1872 << Calculating on displaced geometry 37 (of 72) >>
1873 << Calculating on displaced geometry 38 (of 72) >>
1874 << Calculating on displaced geometry 41 (of 72) >>
1875 << Calculating on displaced geometry 39 (of 72) >>
1876 << Calculating on displaced geometry 40 (of 72) >>
1877 << Calculating on displaced geometry 42 (of 72) >>
1878 << Calculating on displaced geometry 43 (of 72) >>
1879 << Calculating on displaced geometry 44 (of 72) >>
1880 << Calculating on displaced geometry 45 (of 72) >>
1881 << Calculating on displaced geometry 46 (of 72) >>
1882 << Calculating on displaced geometry 47 (of 72) >>
1883 << Calculating on displaced geometry 48 (of 72) >>
1884 << Calculating on displaced geometry 49 (of 72) >>
1885 << Calculating on displaced geometry 50 (of 72) >>
1886 << Calculating on displaced geometry 52 (of 72) >>
1887 << Calculating on displaced geometry 51 (of 72) >>
1888 << Calculating on displaced geometry 53 (of 72) >>
1889 << Calculating on displaced geometry 55 (of 72) >>
1890 << Calculating on displaced geometry 56 (of 72) >>
1891 << Calculating on displaced geometry 54 (of 72) >>
1892 << Calculating on displaced geometry 57 (of 72) >>
1893 << Calculating on displaced geometry 58 (of 72) >>
1894 << Calculating on displaced geometry 60 (of 72) >>
1895 << Calculating on displaced geometry 59 (of 72) >>
1896 << Calculating on displaced geometry 61 (of 72) >>
1897 << Calculating on displaced geometry 64 (of 72) >>
1898 << Calculating on displaced geometry 62 (of 72) >>
1899 << Calculating on displaced geometry 63 (of 72) >>
1900 << Calculating on displaced geometry 65 (of 72) >>
1901 << Calculating on displaced geometry 66 (of 72) >>
1902 << Calculating on displaced geometry 67 (of 72) >>
1903 << Calculating on displaced geometry 68 (of 72) >>
1904 << Calculating on displaced geometry 69 (of 72) >>
1905 << Calculating on displaced geometry 71 (of 72) >>
1906 << Calculating on displaced geometry 70 (of 72) >>
1907 << Calculating on displaced geometry 72 (of 72) >>
1908
1909-----------------------
1910VIBRATIONAL FREQUENCIES
1911-----------------------
1912
1913Scaling factor for frequencies = 1.000000000 (already applied!)
1914
1915 0: 0.00 cm**-1
1916 1: 0.00 cm**-1
1917 2: 0.00 cm**-1
1918 3: 0.00 cm**-1
1919 4: 0.00 cm**-1
1920 5: 0.00 cm**-1
1921 6: 428.19 cm**-1
1922 7: 429.27 cm**-1
1923 8: 646.21 cm**-1
1924 9: 646.74 cm**-1
1925 10: 720.75 cm**-1
1926 11: 748.15 cm**-1
1927 12: 896.12 cm**-1
1928 13: 898.19 cm**-1
1929 14: 1017.50 cm**-1
1930 15: 1018.86 cm**-1
1931 16: 1021.23 cm**-1
1932 17: 1059.20 cm**-1
1933 18: 1060.13 cm**-1
1934 19: 1080.31 cm**-1
1935 20: 1081.09 cm**-1
1936 21: 1228.57 cm**-1
1937 22: 1239.50 cm**-1
1938 23: 1240.20 cm**-1
1939 24: 1355.08 cm**-1
1940 25: 1436.23 cm**-1
1941 26: 1548.90 cm**-1
1942 27: 1549.33 cm**-1
1943 28: 1650.68 cm**-1
1944 29: 1651.29 cm**-1
1945 30: 3150.15 cm**-1
1946 31: 3159.06 cm**-1
1947 32: 3159.27 cm**-1
1948 33: 3176.85 cm**-1
1949 34: 3177.09 cm**-1
1950 35: 3190.64 cm**-1
1951
1952
1953------------
1954NORMAL MODES
1955------------
1956
1957These modes are the cartesian displacements weighted by the diagonal matrix
1958M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
1959Thus, these vectors are normalized but *not* orthogonal
1960
1961 0 1 2 3 4 5
1962 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1963 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1964 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1965 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1966 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1967 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1968 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1969 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1970 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1971 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1972 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1973 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1974 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1975 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1976 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1977 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1978 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1979 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1980 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1981 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1982 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1983 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1984 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1985 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1986 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1987 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1988 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1989 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1990 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1991 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1992 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1993 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1994 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1995 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1996 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1997 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1998 6 7 8 9 10 11
1999 0 0.058319 0.013522 -0.014249 -0.230462 0.008476 -0.047115
2000 1 0.034750 0.008131 0.250661 0.198181 0.004800 -0.028208
2001 2 -0.219993 -0.050956 0.036550 -0.030009 -0.031953 0.178756
2002 3 -0.017429 -0.057187 -0.063647 -0.200146 0.009370 0.046330
2003 4 -0.010836 -0.034371 0.192278 -0.260161 0.006063 0.027727
2004 5 0.066852 0.217826 0.013151 -0.093164 -0.035505 -0.176904
2005 6 -0.040982 0.043648 -0.348501 0.052106 0.007497 -0.046846
2006 7 -0.023991 0.026208 -0.024518 -0.154340 0.004536 -0.028376
2007 8 0.154320 -0.166627 -0.094856 -0.010566 -0.028477 0.181248
2008 9 0.058381 0.013540 0.014265 0.230638 0.009084 0.046365
2009 10 0.034955 0.008186 -0.250650 -0.198073 0.005565 0.027663
2010 11 -0.220551 -0.051112 -0.036403 0.029263 -0.035841 -0.177001
2011 12 -0.017498 -0.057206 0.063638 0.200138 0.007503 -0.047585
2012 13 -0.010784 -0.034361 -0.192344 0.260182 0.004447 -0.028084
2013 14 0.065869 0.217599 -0.013120 0.093152 -0.028787 0.181220
2014 15 -0.041141 0.043612 0.348438 -0.052088 0.009470 0.046071
2015 16 -0.024272 0.026142 0.024533 0.154327 0.005408 0.027606
2016 17 0.155225 -0.166417 0.094886 0.010544 -0.035263 -0.176896
2017 18 0.130741 0.030407 -0.251379 -0.049285 -0.105442 -0.086321
2018 19 0.078255 0.018258 0.101222 0.309235 -0.063488 -0.051654
2019 20 -0.498725 -0.115477 -0.051987 0.037270 0.403691 0.331474
2020 21 -0.037800 -0.126116 0.229678 -0.075500 -0.101369 0.095165
2021 22 -0.023355 -0.075812 0.027437 -0.327635 -0.059874 0.057361
2022 23 0.143870 0.480457 0.063268 -0.070809 0.385245 -0.365003
2023 24 -0.090092 0.096308 -0.348515 0.032949 -0.102556 -0.083663
2024 25 -0.053373 0.058051 0.021298 0.208171 -0.062203 -0.050935
2025 26 0.339735 -0.368013 -0.088636 0.041184 0.392003 0.323752
2026 27 0.129191 0.030029 0.251687 0.048693 -0.099256 0.096969
2027 28 0.077210 0.018010 -0.100963 -0.309634 -0.059138 0.057801
2028 29 -0.488947 -0.113112 0.051274 -0.034239 0.375370 -0.371524
2029 30 -0.038145 -0.126208 -0.229436 0.074644 -0.103316 -0.084359
2030 31 -0.023476 -0.075848 -0.027405 0.327205 -0.061750 -0.049997
2031 32 0.144011 0.480530 -0.064151 0.073947 0.392997 0.322775
2032 33 -0.089736 0.096423 0.348645 -0.033707 -0.100531 0.095344
2033 34 -0.053145 0.058114 -0.021112 -0.208726 -0.060789 0.057330
2034 35 0.339528 -0.368108 0.087759 -0.038053 0.384079 -0.365687
2035 12 13 14 15 16 17
2036 0 0.021430 0.003443 -0.027221 -0.004087 0.144903 0.152680
2037 1 0.012807 0.001623 -0.014737 -0.001500 -0.232637 -0.244948
2038 2 -0.083308 -0.012362 0.100332 0.013535 0.001588 0.005461
2039 3 0.012532 -0.016816 0.017572 -0.020781 -0.120241 0.128202
2040 4 0.008009 -0.010080 0.009989 -0.012903 -0.236596 0.248388
2041 5 -0.048040 0.064317 -0.064054 0.079115 -0.069068 0.070035
2042 6 -0.007791 -0.019973 0.009858 0.024848 -0.264920 -0.282410
2043 7 -0.004976 -0.011838 0.005273 0.014455 -0.003476 -0.004078
2044 8 0.030394 0.075745 -0.036327 -0.092844 -0.070715 -0.072831
2045 9 -0.021140 -0.003397 -0.026590 -0.004091 -0.144886 0.154147
2046 10 -0.012868 -0.001629 -0.014994 -0.001384 0.232650 -0.244034
2047 11 0.080006 0.011831 0.099816 0.013456 -0.000856 -0.000202
2048 12 -0.013590 0.016660 0.015944 -0.020925 0.120249 0.126663
2049 13 -0.007780 0.010113 0.009229 -0.012851 0.236705 0.247514
2050 14 0.051013 -0.063859 -0.059814 0.079712 0.068467 0.075878
2051 15 0.007808 0.019979 0.010628 0.025119 0.264874 -0.280871
2052 16 0.004325 0.011743 0.005966 0.014547 0.003343 -0.003142
2053 17 -0.027355 -0.075279 -0.040871 -0.093393 0.070588 -0.078696
2054 18 -0.142299 -0.021100 0.137763 0.017769 0.160009 0.163505
2055 19 -0.085141 -0.013069 0.084215 0.011605 -0.256626 -0.235533
2056 20 0.542133 0.080925 -0.535380 -0.071932 0.002301 -0.016611
2057 21 -0.086780 0.113012 -0.088543 0.112625 -0.132401 0.126990
2058 22 -0.050734 0.067791 -0.055468 0.066479 -0.261239 0.240864
2059 23 0.329424 -0.430172 0.346239 -0.427022 -0.075891 0.087956
2060 24 0.054773 0.133094 -0.051077 -0.131050 -0.293595 -0.276551
2061 25 0.032339 0.080238 -0.033488 -0.080473 -0.004039 -0.000964
2062 26 -0.208274 -0.507956 0.195172 0.501455 -0.073017 -0.086624
2063 27 0.142149 0.021018 0.140542 0.018029 -0.158761 0.154656
2064 28 0.084575 0.012950 0.084839 0.011845 0.257376 -0.240773
2065 29 -0.540467 -0.080528 -0.536545 -0.072012 -0.005867 0.018017
2066 30 0.090158 -0.112513 -0.083409 0.113377 0.131617 0.136306
2067 31 0.055106 -0.067132 -0.051526 0.067168 0.260687 0.246583
2068 32 -0.346596 0.427605 0.322370 -0.430121 0.078939 0.052233
2069 33 -0.049053 -0.132273 -0.057544 -0.131748 0.293387 -0.285981
2070 34 -0.030396 -0.079962 -0.037228 -0.080977 0.003977 -0.006605
2071 35 0.191483 0.505442 0.219096 0.504631 0.073491 -0.050730
2072 18 19 20 21 22 23
2073 0 0.015899 -0.092720 0.036589 -0.027647 -0.020348 0.048909
2074 1 0.006368 0.074771 0.090678 -0.017046 -0.013167 0.030371
2075 2 -0.060697 -0.013288 0.022368 -0.010102 -0.007343 0.017658
2076 3 -0.015276 0.090063 0.035180 0.029430 -0.034251 -0.044878
2077 4 -0.005290 0.066114 -0.098288 -0.016055 0.019371 0.024734
2078 5 0.063045 0.034118 -0.005194 0.005211 -0.005971 -0.007832
2079 6 0.016272 -0.003006 -0.120121 -0.001659 0.003342 0.000028
2080 7 0.009549 -0.090885 0.004028 0.032837 -0.063928 0.008456
2081 8 -0.064116 -0.014060 -0.032229 0.004718 -0.009072 0.001232
2082 9 -0.016043 -0.092519 0.035911 -0.027205 0.020320 -0.049390
2083 10 -0.013850 0.074893 0.090264 -0.016773 0.013129 -0.030612
2084 11 0.063707 -0.013841 0.025395 -0.009729 0.007322 -0.017556
2085 12 0.017361 0.089885 0.035723 0.028877 0.034285 0.045229
2086 13 0.013623 0.066073 -0.097976 -0.015701 -0.019298 -0.024928
2087 14 -0.062889 0.034563 -0.007424 0.005144 0.005983 0.007865
2088 15 -0.017177 -0.002817 -0.120825 -0.001603 -0.003234 -0.000139
2089 16 -0.010167 -0.090855 0.003915 0.032827 0.063930 -0.008085
2090 17 0.062058 -0.014502 -0.030008 0.004714 0.009089 -0.001237
2091 18 -0.101122 -0.258700 0.353800 -0.333475 -0.178686 0.428514
2092 19 -0.063735 -0.018311 0.293803 -0.207720 -0.112292 0.267059
2093 20 0.366568 -0.069170 0.152366 -0.118965 -0.064688 0.153204
2094 21 0.097566 0.304575 0.357388 0.353064 -0.299161 -0.391390
2095 22 0.067175 -0.045003 -0.281788 -0.197041 0.167816 0.218395
2096 23 -0.381440 0.073484 0.041044 0.061672 -0.052290 -0.068258
2097 24 -0.103064 0.020939 -0.133256 -0.021021 0.029514 -0.003149
2098 25 -0.064491 -0.532686 0.029362 0.401570 -0.563190 0.074978
2099 26 0.391669 -0.083570 -0.022155 0.057947 -0.081306 0.010980
2100 27 0.099967 -0.259891 0.360661 -0.328685 0.177419 -0.430248
2101 28 0.055205 -0.019100 0.298076 -0.204882 0.111534 -0.268227
2102 29 -0.396307 -0.065419 0.132686 -0.119009 0.064392 -0.156805
2103 30 -0.106080 0.305228 0.353205 0.348684 0.299085 0.396271
2104 31 -0.055432 -0.044436 -0.284114 -0.194596 -0.167767 -0.221063
2105 32 0.390329 0.070383 0.056042 0.061096 0.052359 0.069381
2106 33 0.100385 0.020274 -0.129526 -0.020870 -0.029520 0.002876
2107 34 0.058505 -0.533351 0.032583 0.401605 0.563474 -0.070381
2108 35 -0.384010 -0.080506 -0.037170 0.057793 0.081447 -0.010054
2109 24 25 26 27 28 29
2110 0 -0.235644 -0.048863 0.094966 0.075823 0.263244 -0.048358
2111 1 -0.147524 -0.030432 -0.027129 0.096875 0.086938 -0.182657
2112 2 -0.085155 -0.017567 0.020754 0.035041 0.082511 -0.041118
2113 3 0.251177 -0.052031 -0.092407 0.084575 -0.263186 -0.095810
2114 4 -0.141236 0.029050 -0.029306 -0.094332 0.059913 0.188188
2115 5 0.043847 -0.009053 -0.028978 0.007202 -0.059595 0.004311
2116 6 -0.015274 -0.003022 -0.006912 -0.081545 0.138979 0.023585
2117 7 0.288608 0.059767 0.137342 -0.000963 0.018343 -0.312533
2118 8 0.041468 0.008625 0.019718 -0.021590 0.039236 -0.042861
2119 9 -0.235614 0.048635 0.094777 0.075729 -0.263547 0.048464
2120 10 -0.147336 0.030264 -0.027265 0.096783 -0.086961 0.182639
2121 11 -0.085242 0.017541 0.020838 0.035422 -0.082513 0.041241
2122 12 0.251262 0.051886 -0.092204 0.084818 0.263357 0.095774
2123 13 -0.141104 -0.028847 -0.029305 -0.094430 -0.059729 -0.188271
2124 14 0.043874 0.009060 -0.028884 0.007365 0.059672 -0.004315
2125 15 -0.015127 0.003149 -0.006991 -0.081546 -0.138848 -0.023616
2126 16 0.288599 -0.059899 0.137101 -0.001334 -0.018621 0.312718
2127 17 0.041533 -0.008602 0.019619 -0.021759 -0.039249 0.042898
2128 18 0.230382 0.328978 -0.172609 -0.410074 -0.274260 0.235025
2129 19 0.143076 0.205202 -0.214546 -0.194349 -0.256931 -0.022781
2130 20 0.082223 0.117833 -0.077854 -0.134770 -0.111563 0.056610
2131 21 -0.249482 0.349585 0.196775 -0.428583 0.273518 0.262384
2132 22 0.138492 -0.195391 -0.210380 0.181518 -0.250256 0.002871
2133 23 -0.043415 0.061117 0.018544 -0.084356 0.032738 0.069165
2134 24 0.014605 0.020928 0.028315 -0.100934 0.156620 -0.014273
2135 25 -0.282310 -0.397325 -0.537248 -0.002849 -0.019568 0.424953
2136 26 -0.041317 -0.057380 -0.077374 -0.026993 0.038134 0.063528
2137 27 0.230243 -0.327431 -0.172651 -0.411203 0.274344 -0.235494
2138 28 0.143380 -0.204401 -0.214728 -0.195333 0.257377 0.022269
2139 29 0.083339 -0.118271 -0.079367 -0.139224 0.110365 -0.058561
2140 30 -0.249761 -0.348409 0.196383 -0.429313 -0.273543 -0.262462
2141 31 0.138911 0.195027 -0.210076 0.181903 0.250471 -0.002900
2142 32 -0.043585 -0.060881 0.018637 -0.084052 -0.032554 -0.069109
2143 33 0.014727 -0.020727 0.028302 -0.100841 -0.156678 0.014360
2144 34 -0.281635 0.398036 -0.536657 -0.001862 0.020285 -0.425414
2145 35 -0.041114 0.057543 -0.077436 -0.027257 -0.037852 -0.063489
2146 30 31 32 33 34 35
2147 0 -0.017746 0.002996 0.025638 -0.016325 -0.021903 0.019953
2148 1 0.028560 -0.008223 -0.040636 0.020863 0.038454 -0.032117
2149 2 -0.000171 -0.000602 0.000369 -0.001001 0.000292 0.000196
2150 3 -0.014959 0.020828 0.005752 0.022465 0.002680 -0.016415
2151 4 -0.029406 0.039562 0.015201 0.044099 -0.002303 -0.032280
2152 5 -0.008554 0.011740 0.003889 0.012803 0.000367 -0.009388
2153 6 0.032708 -0.035890 0.030727 0.024568 -0.043070 -0.036479
2154 7 0.000481 -0.001721 -0.000985 -0.002649 -0.002291 -0.000527
2155 8 0.008658 -0.009730 0.007905 0.006016 -0.011653 -0.009654
2156 9 -0.017744 -0.002973 -0.025647 -0.016359 -0.021898 -0.019955
2157 10 0.028553 0.008184 0.040634 0.020900 0.038436 0.032114
2158 11 -0.000182 0.000606 -0.000392 -0.000961 0.000246 -0.000199
2159 12 -0.014979 -0.020815 -0.005766 0.022477 0.002673 0.016402
2160 13 -0.029443 -0.039535 -0.015225 0.044104 -0.002312 0.032244
2161 14 -0.008570 -0.011729 -0.003907 0.012827 0.000345 0.009379
2162 15 0.032760 0.035850 -0.030721 0.024596 -0.043091 0.036438
2163 16 0.000484 0.001724 0.000983 -0.002651 -0.002294 0.000532
2164 17 0.008679 0.009726 -0.007916 0.006005 -0.011643 0.009646
2165 18 0.213323 -0.051378 -0.298600 0.159445 0.259532 -0.215630
2166 19 -0.343223 0.086775 0.479635 -0.248650 -0.422205 0.346909
2167 20 0.002009 0.000333 -0.002956 0.003285 0.001433 -0.002161
2168 21 0.179605 -0.239076 -0.083822 -0.251430 -0.000752 0.177197
2169 22 0.353154 -0.468452 -0.169606 -0.494309 0.009453 0.348465
2170 23 0.102728 -0.136407 -0.048726 -0.143857 0.001330 0.101372
2171 24 -0.392982 0.422956 -0.360413 -0.273943 0.483516 0.394058
2172 25 -0.005608 0.007403 -0.003434 0.000524 0.009264 0.005595
2173 26 -0.103940 0.112024 -0.095047 -0.071770 0.128267 0.104225
2174 27 0.213323 0.051111 0.298690 0.159733 0.259508 0.215656
2175 28 -0.343127 -0.086334 -0.479626 -0.249099 -0.422009 -0.346870
2176 29 0.002148 -0.000482 0.003491 0.002838 0.001943 0.002200
2177 30 0.179848 0.238917 0.083985 -0.251518 -0.000659 -0.177013
2178 31 0.353609 0.468114 0.169911 -0.494460 0.009642 -0.348078
2179 32 0.102856 0.136319 0.048801 -0.143863 0.001345 -0.101263
2180 33 -0.393601 -0.422477 0.360357 -0.274169 0.483661 -0.393599
2181 34 -0.005636 -0.007420 0.003453 0.000504 0.009291 -0.005607
2182 35 -0.104130 -0.111928 0.095046 -0.071896 0.128385 -0.104136
2183
2184
2185-----------
2186IR SPECTRUM
2187-----------
2188
2189 Mode freq eps Int T**2 TX TY TZ
2190 cm**-1 L/(mol*cm) km/mol a.u.
2191----------------------------------------------------------------------------
2192 6: 428.19 0.000064 0.32 0.000046 (-0.005331 -0.002907 -0.003074)
2193 7: 429.27 0.000003 0.01 0.000002 (-0.001140 -0.000415 -0.000639)
2194 8: 646.21 0.000000 0.00 0.000000 (-0.000146 -0.000048 -0.000086)
2195 9: 646.74 0.000000 0.00 0.000000 ( 0.000070 0.000012 0.000184)
2196 10: 720.75 0.019028 96.16 0.008239 (-0.020512 -0.013197 0.087429)
2197 11: 748.15 0.000023 0.12 0.000010 ( 0.001972 0.000870 -0.002222)
2198 12: 896.12 0.000037 0.19 0.000013 ( 0.003364 0.001238 -0.000101)
2199 13: 898.19 0.000001 0.00 0.000000 ( 0.000493 0.000182 -0.000013)
2200 14: 1017.50 0.000009 0.05 0.000003 (-0.001464 -0.000537 -0.000631)
2201 15: 1018.86 0.000001 0.00 0.000000 (-0.000178 -0.000480 0.000001)
2202 16: 1021.23 0.000000 0.00 0.000000 ( 0.000010 0.000005 0.000001)
2203 17: 1059.20 0.000000 0.00 0.000000 ( 0.000089 -0.000009 0.000015)
2204 18: 1060.13 0.000013 0.06 0.000004 ( 0.001794 0.000638 0.000242)
2205 19: 1080.31 0.000876 4.43 0.000253 ( 0.001084 -0.015727 -0.002157)
2206 20: 1081.09 0.000753 3.81 0.000218 ( 0.014078 0.001483 0.004135)
2207 21: 1228.57 0.000009 0.05 0.000002 (-0.000730 0.001350 -0.000192)
2208 22: 1239.50 0.000001 0.00 0.000000 (-0.000341 -0.000111 -0.000090)
2209 23: 1240.20 0.000003 0.02 0.000001 ( 0.000827 0.000292 0.000174)
2210 24: 1355.08 0.000002 0.01 0.000001 (-0.000311 -0.000632 -0.000135)
2211 25: 1436.23 0.000002 0.01 0.000000 ( 0.000578 0.000207 0.000146)
2212 26: 1548.90 0.001914 9.67 0.000386 ( 0.000862 -0.019423 -0.002764)
2213 27: 1549.33 0.001679 8.48 0.000338 (-0.017761 -0.000286 -0.004754)
2214 28: 1650.68 0.000000 0.00 0.000000 (-0.000234 -0.000073 -0.000078)
2215 29: 1651.29 0.000000 0.00 0.000000 ( 0.000116 0.000035 0.000014)
2216 30: 3150.15 0.000000 0.00 0.000000 ( 0.000022 -0.000195 -0.000022)
2217 31: 3159.06 0.000000 0.00 0.000000 ( 0.000001 -0.000002 -0.000003)
2218 32: 3159.27 0.000000 0.00 0.000000 (-0.000013 -0.000009 0.000003)
2219 33: 3176.85 0.011562 58.43 0.001136 ( 0.014445 0.029264 0.008406)
2220 34: 3177.09 0.011586 58.55 0.001138 (-0.029280 0.015923 -0.005208)
2221 35: 3190.64 0.000000 0.00 0.000000 (-0.000019 -0.000011 -0.000007)
2222
2223* The epsilon (eps) is given for a Dirac delta lineshape.
2224** The dipole moment derivative (T) already includes vibrational overlap.
2225
2226The first frequency considered to be a vibration is 6
2227The total number of vibrations considered is 30
2228
2229
2230--------------------------
2231THERMOCHEMISTRY AT 298.15K
2232--------------------------
2233
2234Temperature ... 298.15 K
2235Pressure ... 1.00 atm
2236Total Mass ... 78.11 AMU
2237
2238Throughout the following assumptions are being made:
2239 (1) The electronic state is orbitally nondegenerate
2240 (2) There are no thermally accessible electronically excited states
2241 (3) Hindered rotations indicated by low frequency modes are not
2242 treated as such but are treated as vibrations and this may
2243 cause some error
2244 (4) All equations used are the standard statistical mechanics
2245 equations for an ideal gas
2246 (5) All vibrations are strictly harmonic
2247
2248freq. 428.19 E(vib) ... 0.18
2249freq. 429.27 E(vib) ... 0.18
2250freq. 646.21 E(vib) ... 0.09
2251freq. 646.74 E(vib) ... 0.09
2252freq. 720.75 E(vib) ... 0.07
2253freq. 748.15 E(vib) ... 0.06
2254freq. 896.12 E(vib) ... 0.03
2255freq. 898.19 E(vib) ... 0.03
2256freq. 1017.50 E(vib) ... 0.02
2257freq. 1018.86 E(vib) ... 0.02
2258freq. 1021.23 E(vib) ... 0.02
2259freq. 1059.20 E(vib) ... 0.02
2260freq. 1060.13 E(vib) ... 0.02
2261freq. 1080.31 E(vib) ... 0.02
2262freq. 1081.09 E(vib) ... 0.02
2263freq. 1228.57 E(vib) ... 0.01
2264freq. 1239.50 E(vib) ... 0.01
2265freq. 1240.20 E(vib) ... 0.01
2266freq. 1355.08 E(vib) ... 0.01
2267freq. 1436.23 E(vib) ... 0.00
2268freq. 1548.90 E(vib) ... 0.00
2269freq. 1549.33 E(vib) ... 0.00
2270freq. 1650.68 E(vib) ... 0.00
2271freq. 1651.29 E(vib) ... 0.00
2272freq. 3150.15 E(vib) ... 0.00
2273freq. 3159.06 E(vib) ... 0.00
2274freq. 3159.27 E(vib) ... 0.00
2275freq. 3176.85 E(vib) ... 0.00
2276freq. 3177.09 E(vib) ... 0.00
2277freq. 3190.64 E(vib) ... 0.00
2278
2279------------
2280INNER ENERGY
2281------------
2282
2283The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
2284 E(el) - is the total energy from the electronic structure calculation
2285 = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
2286 E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
2287 E(vib) - the the finite temperature correction to E(ZPE) due to population
2288 of excited vibrational states
2289 E(rot) - is the rotational thermal energy
2290 E(trans)- is the translational thermal energy
2291
2292Summary of contributions to the inner energy U:
2293Electronic energy ... -231.95223108 Eh
2294Zero point energy ... 0.10175381 Eh 63.85 kcal/mol
2295Thermal vibrational correction ... 0.00143268 Eh 0.90 kcal/mol
2296Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
2297Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
2298-----------------------------------------------------------------------
2299Total thermal energy -231.84621204 Eh
2300
2301
2302Summary of corrections to the electronic energy:
2303(perhaps to be used in another calculation)
2304Total thermal correction 0.00426522 Eh 2.68 kcal/mol
2305Non-thermal (ZPE) correction 0.10175381 Eh 63.85 kcal/mol
2306-----------------------------------------------------------------------
2307Total correction 0.10601904 Eh 66.53 kcal/mol
2308
2309
2310--------
2311ENTHALPY
2312--------
2313
2314The enthalpy is H = U + kB*T
2315 kB is Boltzmann's constant
2316Total free energy ... -231.84621204 Eh
2317Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
2318-----------------------------------------------------------------------
2319Total Enthalpy ... -231.84526783 Eh
2320
2321
2322Note: Only C1 symmetry has been detected, increase convergence thresholds
2323 if your molecule has a higher symmetry. Symmetry factor of 1.0 is
2324 used for the rotational entropy correction.
2325
2326
2327Note: Rotational entropy computed according to Herzberg
2328Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
2329Point Group: C1, Symmetry Number: 1
2330Rotational constants in cm-1: 0.189452 0.189426 0.094719
2331
2332Vibrational entropy computed according to the QRRHO of S. Grimme
2333Chem.Eur.J. 2012 18 9955
2334
2335
2336-------
2337ENTROPY
2338-------
2339
2340The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
2341 S(el) - electronic entropy
2342 S(vib) - vibrational entropy
2343 S(rot) - rotational entropy
2344 S(trans)- translational entropy
2345The entropies will be listed as multiplied by the temperature to get
2346units of energy
2347
2348Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
2349Vibrational entropy ... 0.00190960 Eh 1.20 kcal/mol
2350Rotational entropy ... 0.01219427 Eh 7.65 kcal/mol
2351Translational entropy ... 0.01852142 Eh 11.62 kcal/mol
2352-----------------------------------------------------------------------
2353Final entropy term ... 0.03262530 Eh 20.47 kcal/mol
2354
2355In case the symmetry of your molecule has not been determined correctly
2356or in case you have a reason to use a different symmetry number we print
2357out the resulting rotational entropy values for sn=1,12 :
2358 --------------------------------------------------------
2359| sn= 1 | S(rot)= 0.01219427 Eh 7.65 kcal/mol|
2360| sn= 2 | S(rot)= 0.01153982 Eh 7.24 kcal/mol|
2361| sn= 3 | S(rot)= 0.01115698 Eh 7.00 kcal/mol|
2362| sn= 4 | S(rot)= 0.01088536 Eh 6.83 kcal/mol|
2363| sn= 5 | S(rot)= 0.01067467 Eh 6.70 kcal/mol|
2364| sn= 6 | S(rot)= 0.01050253 Eh 6.59 kcal/mol|
2365| sn= 7 | S(rot)= 0.01035698 Eh 6.50 kcal/mol|
2366| sn= 8 | S(rot)= 0.01023090 Eh 6.42 kcal/mol|
2367| sn= 9 | S(rot)= 0.01011970 Eh 6.35 kcal/mol|
2368| sn=10 | S(rot)= 0.01002022 Eh 6.29 kcal/mol|
2369| sn=11 | S(rot)= 0.00993023 Eh 6.23 kcal/mol|
2370| sn=12 | S(rot)= 0.00984807 Eh 6.18 kcal/mol|
2371 --------------------------------------------------------
2372
2373
2374-------------------
2375GIBBS FREE ENERGY
2376-------------------
2377
2378The Gibbs free energy is G = H - T*S
2379
2380Total enthalpy ... -231.84526783 Eh
2381Total entropy correction ... -0.03262530 Eh -20.47 kcal/mol
2382-----------------------------------------------------------------------
2383Final Gibbs free energy ... -231.87789312 Eh
2384
2385For completeness - the Gibbs free energy minus the electronic energy
2386G-E(el) ... 0.07433795 Eh 46.65 kcal/mol
2387
2388
2389
2390Timings for individual modules:
2391
2392Sum of individual times ... 157.850 sec (= 2.631 min)
2393GTO integral calculation ... 0.462 sec (= 0.008 min) 0.3 %
2394SCF iterations ... 5.251 sec (= 0.088 min) 3.3 %
2395SCF Gradient evaluation ... 1.612 sec (= 0.027 min) 1.0 %
2396Numerical frequency calculation ... 150.524 sec (= 2.509 min) 95.4 %
2397 ****ORCA TERMINATED NORMALLY****
2398TOTAL RUN TIME: 0 days 0 hours 2 minutes 34 seconds 513 msec